Np mrd loader

Showing NP-Card for Hypsiziprenol-B9 (NP0001836)

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Record Information
Version2.0
Created at2020-10-21 16:46:05 UTC
Updated at2021-07-15 16:45:24 UTC
NP-MRD IDNP0001836
Secondary Accession NumbersNone
Natural Product Identification
Common NameHypsiziprenol-B9
Provided ByNPAtlasNPAtlas Logo
Description Hypsiziprenol-B9 is found in Hypsizygus marmoreus. Based on a literature review very few articles have been published on (6E,10E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,34-tetraene-3,15,19,23,27,31-hexol.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0001836 (Hypsiziprenol-B9)


  Mrv1652307012117063D          

135134  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0001836 (Hypsiziprenol-B9)

     RDKit          3D

135134  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0001836 (Hypsiziprenol-B9)


  Mrv1652307012117063D          

135134  0  0  0  0            999 V2000
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    1.7225   -1.6451    2.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -1.6356    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -3.8130    1.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6458   -4.0985    0.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0934   -3.7136    0.2021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8456   -4.1246   -1.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5158   -5.6570   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -3.5599   -2.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144   -4.1109   -0.9612 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1269   -2.9463   -0.6390 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9415   -2.2994    0.6902 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9396   -1.1876    0.9399 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626   -1.7272    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223   -0.6942    2.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7833    1.0300    0.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6740    2.1605   -0.6946 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6744    3.2709   -0.3745 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.1525    3.6717   -0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -12.7764    4.4603    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6651   -0.0154   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4061   -3.0770   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7890   -0.0589    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6498    1.0887    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -2.9385    2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -2.7222    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -2.7588    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846   -1.2488    2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.5475    2.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -0.1122    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -0.5586    3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -1.5420    4.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -2.9559    3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -3.3339    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5596   -2.3202    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1709   -4.3617    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5485   -5.1865   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -2.5867    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9587   -1.8351    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7936   -1.6779   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0093   -1.1206    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3237   -2.7449    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5368   -0.1905    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8620   -0.3289   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9064    5.3463   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
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 51135  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001836

> <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])=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])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H84O6/c1-12-40(6,46)26-15-24-38(4)22-13-23-39(5)25-16-28-42(8,48)30-18-32-44(10,50)34-20-36-45(11,51)35-19-33-43(9,49)31-17-29-41(7,47)27-14-21-37(2)3/h12,21,23-24,46-51H,1,13-20,22,25-36H2,2-11H3/b38-24+,39-23+/t40-,41-,42+,43-,44+,45+/m1/s1

> <INCHI_KEY>
DGMDXWIMXBSSCY-RIZDTFTOSA-N

> <FORMULA>
C45H84O6

> <MOLECULAR_WEIGHT>
721.161

> <EXACT_MASS>
720.626790425

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
91.86269418155865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6E,10E,15S,19S,23R,27S,31S)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,34-tetraene-3,15,19,23,27,31-hexol

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
9.327585009333333

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.302362233146667

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.459388332120984

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16841442890832348

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
221.37030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6E,10E,15S,19S,23R,27S,31S)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,34-tetraene-3,15,19,23,27,31-hexol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0001836 (Hypsiziprenol-B9)

     RDKit          3D

135134  0  0  0  0  0  0  0  0999 V2000
  -14.6219    1.2221   -1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0001836 (Hypsiziprenol-B9)

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     -14.622   1.222  -1.723  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.800   2.252  -1.623  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.905   3.195  -0.507  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.774   4.404  -0.872  0.00  0.00           C+0
HETATM    5  O   UNK     0     -14.559   2.501   0.544  0.00  0.00           O+0
HETATM    6  C   UNK     0     -12.594   3.737  -0.037  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.671   2.692   0.482  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.225   1.637  -0.411  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.945   1.374  -0.750  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.904   2.228  -0.170  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.719   0.281  -1.717  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.988  -0.889  -1.159  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.651  -0.544  -0.658  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.595  -1.179  -1.174  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.821  -2.200  -2.236  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.195  -0.958  -0.709  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.034   0.047   0.363  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.683   0.150   0.932  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.210  -0.944   1.846  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.178  -2.330   1.435  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.096  -0.889   3.010  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.869  -0.457   2.346  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.047  -1.259   3.244  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.464  -2.502   2.757  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.538  -2.409   1.590  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.722  -1.645   2.080  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.007  -1.636   0.545  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.756  -3.813   1.149  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.646  -4.098   0.013  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.093  -3.714   0.202  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.846  -4.125  -1.063  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.516  -5.657  -1.161  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.294  -3.560  -2.189  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.314  -4.111  -0.961  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.127  -2.946  -0.639  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.941  -2.299   0.690  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.940  -1.188   0.940  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.363  -1.727   0.904  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.722  -0.694   2.219  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.758  -0.059  -0.039  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.783   1.030   0.272  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.674   2.160  -0.695  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.674   3.271  -0.375  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.312   3.757   1.021  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.565   4.244  -1.345  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.045   2.668  -0.404  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.152   3.672  -0.115  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.425   2.909  -0.171  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.338   3.248  -1.066  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.648   2.543  -1.201  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.060   4.375  -1.992  0.00  0.00           C+0
HETATM   52  H   UNK     0     -14.507   0.538  -2.583  0.00  0.00           H+0
HETATM   53  H   UNK     0     -15.383   1.079  -0.962  0.00  0.00           H+0
HETATM   54  H   UNK     0     -13.028   2.406  -2.387  0.00  0.00           H+0
HETATM   55  H   UNK     0     -14.158   4.971  -1.623  0.00  0.00           H+0
HETATM   56  H   UNK     0     -15.755   4.112  -1.280  0.00  0.00           H+0
HETATM   57  H   UNK     0     -14.923   4.979   0.042  0.00  0.00           H+0
HETATM   58  H   UNK     0     -15.118   3.172   1.050  0.00  0.00           H+0
HETATM   59  H   UNK     0     -12.134   4.315  -0.897  0.00  0.00           H+0
HETATM   60  H   UNK     0     -12.776   4.460   0.801  0.00  0.00           H+0
HETATM   61  H   UNK     0     -12.234   2.211   1.363  0.00  0.00           H+0
HETATM   62  H   UNK     0     -10.817   3.193   1.032  0.00  0.00           H+0
HETATM   63  H   UNK     0     -11.949   0.968  -0.840  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.958   2.273  -0.762  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.762   1.990   0.893  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.226   3.325  -0.162  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.117   0.748  -2.565  0.00  0.00           H+0
HETATM   68  H   UNK     0     -10.665  -0.015  -2.231  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.925  -1.714  -1.909  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.579  -1.238  -0.264  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.463   0.192   0.122  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.406  -3.077  -1.877  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.832  -2.621  -2.590  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.322  -1.772  -3.124  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.735  -0.427  -1.660  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.628  -1.872  -0.704  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.789  -0.059   1.183  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.290   1.061  -0.074  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.916   0.359   0.139  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.650   1.089   1.563  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.080  -2.938   2.426  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.462  -2.722   0.752  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.187  -2.759   1.123  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.985  -1.249   2.700  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.144   0.548   2.876  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.333  -0.112   1.407  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.245  -0.559   3.685  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.642  -1.542   4.193  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.196  -2.956   3.632  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.107  -3.334   2.546  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.062  -0.831   1.410  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.560  -2.320   2.419  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.446  -1.127   3.041  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.471  -1.777  -0.304  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.171  -4.362   2.041  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.288  -4.239   0.977  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.213  -3.570  -0.892  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.549  -5.186  -0.292  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.050  -2.587   0.228  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.537  -4.198   1.044  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.627  -5.794  -1.825  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.406  -6.134  -1.602  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.386  -6.035  -0.144  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.599  -2.671  -2.430  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.599  -4.917  -0.174  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.708  -4.649  -1.901  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.217  -3.301  -0.635  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.159  -2.167  -1.454  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.143  -3.099   1.461  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.959  -1.835   0.874  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.794  -1.678  -0.101  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.009  -1.121   1.588  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.324  -2.745   1.346  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.537  -0.191   2.553  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.763   0.392   0.137  0.00  0.00           H+0
HETATM  116  H   UNK     0       6.862  -0.329  -1.088  0.00  0.00           H+0
HETATM  117  H   UNK     0       8.777   0.518   0.238  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.669   1.422   1.298  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.896   1.804  -1.711  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.646   2.579  -0.727  0.00  0.00           H+0
HETATM  121  H   UNK     0       8.842   3.099   1.725  0.00  0.00           H+0
HETATM  122  H   UNK     0       7.192   3.673   1.114  0.00  0.00           H+0
HETATM  123  H   UNK     0       8.556   4.822   1.080  0.00  0.00           H+0
HETATM  124  H   UNK     0       8.973   3.891  -2.170  0.00  0.00           H+0
HETATM  125  H   UNK     0      10.096   1.953   0.469  0.00  0.00           H+0
HETATM  126  H   UNK     0      10.226   2.061  -1.299  0.00  0.00           H+0
HETATM  127  H   UNK     0      11.043   4.074   0.923  0.00  0.00           H+0
HETATM  128  H   UNK     0      11.125   4.507  -0.822  0.00  0.00           H+0
HETATM  129  H   UNK     0      12.617   2.070   0.521  0.00  0.00           H+0
HETATM  130  H   UNK     0      14.605   1.498  -0.832  0.00  0.00           H+0
HETATM  131  H   UNK     0      15.421   3.147  -0.718  0.00  0.00           H+0
HETATM  132  H   UNK     0      14.867   2.463  -2.287  0.00  0.00           H+0
HETATM  133  H   UNK     0      12.115   4.194  -2.546  0.00  0.00           H+0
HETATM  134  H   UNK     0      13.902   4.556  -2.683  0.00  0.00           H+0
HETATM  135  H   UNK     0      12.906   5.346  -1.433  0.00  0.00           H+0
CONECT    1    2   52   53                                                  
CONECT    2    1    3   54                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   55   56   57                                             
CONECT    5    3   58                                                       
CONECT    6    3    7   59   60                                             
CONECT    7    6    8   61   62                                             
CONECT    8    7    9   63                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   64   65   66                                             
CONECT   11    9   12   67   68                                             
CONECT   12   11   13   69   70                                             
CONECT   13   12   14   71                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   72   73   74                                             
CONECT   16   14   17   75   76                                             
CONECT   17   16   18   77   78                                             
CONECT   18   17   19   79   80                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   81   82   83                                             
CONECT   21   19   84                                                       
CONECT   22   19   23   85   86                                             
CONECT   23   22   24   87   88                                             
CONECT   24   23   25   89   90                                             
CONECT   25   24   26   27   28                                             
CONECT   26   25   91   92   93                                             
CONECT   27   25   94                                                       
CONECT   28   25   29   95   96                                             
CONECT   29   28   30   97   98                                             
CONECT   30   29   31   99  100                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31  101  102  103                                             
CONECT   33   31  104                                                       
CONECT   34   31   35  105  106                                             
CONECT   35   34   36  107  108                                             
CONECT   36   35   37  109  110                                             
CONECT   37   36   38   39   40                                             
CONECT   38   37  111  112  113                                             
CONECT   39   37  114                                                       
CONECT   40   37   41  115  116                                             
CONECT   41   40   42  117  118                                             
CONECT   42   41   43  119  120                                             
CONECT   43   42   44   45   46                                             
CONECT   44   43  121  122  123                                             
CONECT   45   43  124                                                       
CONECT   46   43   47  125  126                                             
CONECT   47   46   48  127  128                                             
CONECT   48   47   49  129                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49  130  131  132                                             
CONECT   51   49  133  134  135                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   15                                                            
CONECT   73   15                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   20                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   21                                                            
CONECT   85   22                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   30                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   34                                                            
CONECT  107   35                                                            
CONECT  108   35                                                            
CONECT  109   36                                                            
CONECT  110   36                                                            
CONECT  111   38                                                            
CONECT  112   38                                                            
CONECT  113   38                                                            
CONECT  114   39                                                            
CONECT  115   40                                                            
CONECT  116   40                                                            
CONECT  117   41                                                            
CONECT  118   41                                                            
CONECT  119   42                                                            
CONECT  120   42                                                            
CONECT  121   44                                                            
CONECT  122   44                                                            
CONECT  123   44                                                            
CONECT  124   45                                                            
CONECT  125   46                                                            
CONECT  126   46                                                            
CONECT  127   47                                                            
CONECT  128   47                                                            
CONECT  129   48                                                            
CONECT  130   50                                                            
CONECT  131   50                                                            
CONECT  132   50                                                            
CONECT  133   51                                                            
CONECT  134   51                                                            
CONECT  135   51                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  268    0
END
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3D PDB for NP0001836 (Hypsiziprenol-B9)

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SMILES for NP0001836 (Hypsiziprenol-B9)
[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])=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])=C(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0001836 (Hypsiziprenol-B9)
InChI=1S/C45H84O6/c1-12-40(6,46)26-15-24-38(4)22-13-23-39(5)25-16-28-42(8,48)30-18-32-44(10,50)34-20-36-45(11,51)35-19-33-43(9,49)31-17-29-41(7,47)27-14-21-37(2)3/h12,21,23-24,46-51H,1,13-20,22,25-36H2,2-11H3/b38-24+,39-23+/t40-,41-,42+,43-,44+,45+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC45H84O6
Average Mass721.1610 Da
Monoisotopic Mass720.62679 Da
IUPAC Name(3S,6E,10E,15S,19S,23R,27S,31S)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,34-tetraene-3,15,19,23,27,31-hexol
Traditional Name(3S,6E,10E,15S,19S,23R,27S,31S)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,34-tetraene-3,15,19,23,27,31-hexol
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C
InChI Identifier
InChI=1S/C45H84O6/c1-12-40(6,46)26-15-24-38(4)22-13-23-39(5)25-16-28-42(8,48)30-18-32-44(10,50)34-20-36-45(11,51)35-19-33-43(9,49)31-17-29-41(7,47)27-14-21-37(2)3/h12,21,23-24,46-51H,1,13-20,22,25-36H2,2-11H3/b38-24+,39-23+
InChI KeyDGMDXWIMXBSSCY-RIZDTFTOSA-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
logP6.25ALOGPS
logP9.33ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)18.46ChemAxon
pKa (Strongest Basic)-0.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area121.38 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity221.37 m³·mol⁻¹ChemAxon
Polarizability91.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA018540  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4981223  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6480643  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References