NP-MRD: Showing NP-Card for sinulariol A (NP0040580)

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Record Information

Version

2.0

Created at

2021-06-20 22:42:34 UTC

Updated at

2021-06-30 00:14:34 UTC

NP-MRD ID

NP0040580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sinulariol A

Provided By

JEOL Database JEOL Logo

Description

sinulariol A is found in Sinularia rigida. sinulariol A was first documented in 2011 (Lai, D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100423D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100423D          

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    0.0642   -1.6691   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.3982   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -1.5183   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -2.5035   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -1.0330   -3.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -1.6105   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    1.3378   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    1.1029   -3.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    0.7606   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    0.4078   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    2.9322   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    3.1040   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    3.3559    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441    4.0204   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    2.4025   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    2.7349    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    1.8996    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    2.9323    2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    0.7070    3.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    1.1282    4.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0  0  0  0
 14 11  1  0  0  0  0
 11 10  1  0  0  0  0
 21 18  2  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
  5  6  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  8  1  0  0  0  0
  4  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
 18 19  1  0  0  0  0
  2 23  1  0  0  0  0
 19 20  1  0  0  0  0
 23 22  1  0  0  0  0
 14 15  1  0  0  0  0
 22 21  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  6  0  0  0
  4 28  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 14 44  1  1  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
  3 27  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 21 53  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
  6 29  1  6  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 15 45  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040580

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O3/c1-15(2)18-10-8-16(3)6-5-7-17(14-21)9-11-19(22)20(4,23)13-12-18/h7-8,10,15,19,21-23H,5-6,9,11-14H2,1-4H3/b16-8-,17-7+,18-10+/t19-,20-/m0/s1

> <INCHI_KEY>
VLCZUHYGPBECHU-JMKYGCDVSA-N

> <FORMULA>
C20H34O3

> <MOLECULAR_WEIGHT>
322.489

> <EXACT_MASS>
322.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.311465888756985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5E,7Z,11E)-12-(hydroxymethyl)-2,8-dimethyl-5-(propan-2-yl)cyclotetradeca-5,7,11-triene-1,2-diol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.1380512940000003

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.13687883633019

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.726663500847746

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9744128898255777

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
99.20329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5E,7Z,11E)-12-(hydroxymethyl)-5-isopropyl-2,8-dimethylcyclotetradeca-5,7,11-triene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 57  0  0  0  0  0  0  0  0999 V2000
   -2.5190   -0.4913    2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -0.4274    2.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -1.5363    2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9355   -1.9873    3.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -0.6606    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575   -1.4352   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.6926   -1.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0699   -1.4752   -2.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -0.6839   -2.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    0.8024   -1.7861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4264    1.4048   -3.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4001    3.1288    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    2.0674   -0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    2.5488    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137    2.0936    2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933    0.8698    3.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -1.5227    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    0.0368    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -0.0508    3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -2.4401    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -2.2880    3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588   -0.7760    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -3.7556    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669   -3.0107    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -2.5901    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -2.9456    3.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5647   -1.1995    4.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -0.3816    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    0.2869    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -1.6691   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.3982   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -1.5183   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -2.5035   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -1.0330   -3.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -1.6105   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    1.3378   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    1.1029   -3.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    0.7606   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    0.4078   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    2.9322   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    3.1040   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    3.3559    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441    4.0204   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    2.4025   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    2.7349    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    1.8996    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    2.9323    2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    0.7070    3.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    1.1282    4.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0
 14 11  1  0
 11 10  1  0
 21 18  2  0
 18 17  1  0
 17 16  1  0
  5  6  1  0
  9  5  1  0
  6  7  1  0
  5  4  2  0
  6  8  1  0
  4  3  1  0
  2  1  1  0
  3  2  2  0
 18 19  1  0
  2 23  1  0
 19 20  1  0
 23 22  1  0
 14 15  1  0
 22 21  1  0
 11 12  1  0
  9 10  1  0
 11 13  1  6
  4 28  1  0
  9 36  1  0
  9 37  1  0
 14 44  1  1
 10 38  1  0
 10 39  1  0
  3 27  1  0
 23 56  1  0
 23 57  1  0
 22 54  1  0
 22 55  1  0
 21 53  1  0
 17 48  1  0
 17 49  1  0
 16 46  1  0
 16 47  1  0
  6 29  1  6
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 15 45  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.519  -0.491   2.474  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.024  -0.427   2.687  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.294  -1.536   2.455  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.125  -1.734   2.639  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.115  -1.393   1.786  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.593  -1.683   2.080  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.102  -2.825   1.193  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.936  -1.987   3.545  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.876  -0.661   0.472  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.058  -1.435  -0.574  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.895  -0.693  -1.925  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.070  -1.475  -2.828  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.175  -0.684  -2.596  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.480   0.802  -1.786  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.426   1.405  -3.088  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.855   1.038  -1.072  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.016   2.511  -0.669  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.024   2.708   0.447  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.400   3.129   0.009  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.986   2.067  -0.728  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.728   2.549   1.757  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.414   2.094   2.340  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.493   0.870   3.274  0.00  0.00           C+0
HETATM   24  H   UNK     0      -2.877  -1.523   2.377  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.809   0.037   1.563  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.050  -0.051   3.325  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.804  -2.440   2.119  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.352  -2.288   3.548  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.159  -0.776   1.827  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.559  -3.756   1.393  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.167  -3.011   1.373  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.988  -2.590   0.130  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.518  -2.946   3.872  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.022  -2.043   3.678  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.565  -1.200   4.210  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.838  -0.382   0.025  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.391   0.287   0.711  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.064  -1.669  -0.179  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.554  -2.398  -0.753  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.078  -1.518  -2.405  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.282  -2.503  -2.971  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.129  -1.033  -3.828  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.447  -1.611  -2.721  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.282   1.338  -1.264  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.246   1.103  -3.530  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.689   0.761  -1.727  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.918   0.408  -0.182  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.054   2.932  -0.352  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.304   3.104  -1.547  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.052   3.356   0.859  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.344   4.020  -0.624  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.829   2.402  -1.075  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.508   2.735   2.494  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.324   1.900   1.560  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.012   2.932   2.923  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.511   0.707   3.684  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.112   1.128   4.144  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3   23                                                  
CONECT    3    4    2   27                                                  
CONECT    4    5    3   28                                                  
CONECT    5    6    9    4                                                  
CONECT    6    5    7    8   29                                             
CONECT    7    6   30   31   32                                             
CONECT    8    6   33   34   35                                             
CONECT    9    5   10   36   37                                             
CONECT   10   11    9   38   39                                             
CONECT   11   14   10   12   13                                             
CONECT   12   11   40   41   42                                             
CONECT   13   11   43                                                       
CONECT   14   16   11   15   44                                             
CONECT   15   14   45                                                       
CONECT   16   14   17   46   47                                             
CONECT   17   18   16   48   49                                             
CONECT   18   21   17   19                                                  
CONECT   19   18   20   50   51                                             
CONECT   20   19   52                                                       
CONECT   21   18   22   53                                                  
CONECT   22   23   21   54   55                                             
CONECT   23    2   22   56   57                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

RDKit          3D

57 57  0  0  0  0  0  0  0  0999 V2000
   -2.5190   -0.4913    2.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -0.4274    2.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -1.5363    2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -1.7342    2.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -1.3935    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -1.6831    2.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1023   -2.8248    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355   -1.9873    3.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -0.6606    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575   -1.4352   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.6926   -1.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0699   -1.4752   -2.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -0.6839   -2.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    0.8024   -1.7861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4264    1.4048   -3.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    1.0385   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    2.5115   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    2.7077    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    3.1288    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    2.0674   -0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    2.5488    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137    2.0936    2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933    0.8698    3.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -1.5227    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    0.0368    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -0.0508    3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -2.4401    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -2.2880    3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588   -0.7760    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -3.7556    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669   -3.0107    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -2.5901    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -2.9456    3.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -2.0432    3.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -1.1995    4.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -0.3816    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    0.2869    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -1.6691   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.3982   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -1.5183   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -2.5035   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -1.0330   -3.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -1.6105   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    1.3378   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    1.1029   -3.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    0.7606   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    0.4078   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    2.9322   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    3.1040   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    3.3559    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441    4.0204   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    2.4025   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    2.7349    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    1.8996    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    2.9323    2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    0.7070    3.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    1.1282    4.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0
 14 11  1  0
 11 10  1  0
 21 18  2  0
 18 17  1  0
 17 16  1  0
  5  6  1  0
  9  5  1  0
  6  7  1  0
  5  4  2  0
  6  8  1  0
  4  3  1  0
  2  1  1  0
  3  2  2  0
 18 19  1  0
  2 23  1  0
 19 20  1  0
 23 22  1  0
 14 15  1  0
 22 21  1  0
 11 12  1  0
  9 10  1  0
 11 13  1  6
  4 28  1  0
  9 36  1  0
  9 37  1  0
 14 44  1  1
 10 38  1  0
 10 39  1  0
  3 27  1  0
 23 56  1  0
 23 57  1  0
 22 54  1  0
 22 55  1  0
 21 53  1  0
 17 48  1  0
 17 49  1  0
 16 46  1  0
 16 47  1  0
  6 29  1  6
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 15 45  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄O₃

Average Mass

322.4890 Da

Monoisotopic Mass

322.25079 Da

IUPAC Name

(1S,2S,5E,7Z,11E)-12-(hydroxymethyl)-2,8-dimethyl-5-(propan-2-yl)cyclotetradeca-5,7,11-triene-1,2-diol

Traditional Name

(1S,2S,5E,7Z,11E)-12-(hydroxymethyl)-5-isopropyl-2,8-dimethylcyclotetradeca-5,7,11-triene-1,2-diol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])/C([H])([H])C([H])([H])\C(=C(\[H])/C(/[H])=C(\C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C\1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H34O3/c1-15(2)18-10-8-16(3)6-5-7-17(14-21)9-11-19(22)20(4,23)13-12-18/h7-8,10,15,19,21-23H,5-6,9,11-14H2,1-4H3/b16-8-,17-7+,18-10+/t19-,20-/m0/s1

InChI Key

VLCZUHYGPBECHU-JMKYGCDVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sinularia rigida	JEOL database	Lai, D., et al, Tetrahedron, 67, 6018 (2011)

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	3.6	ALOGPS
logP	3.14	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.73	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.2 m³·mol⁻¹	ChemAxon
Polarizability	38.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Lai, D., et al. (2011). Lai, D., et al, Tetrahedron, 67, 6018 (2011). Tetrahedron.

Showing NP-Card for sinulariol A (NP0040580)

MOL for NP0040580 (sinulariol A)

3D MOL for NP0040580 (sinulariol A)

3D SDF for NP0040580 (sinulariol A)

3D-SDF for NP0040580 (sinulariol A)

PDB for NP0040580 (sinulariol A)

3D PDB for NP0040580 (sinulariol A)

SMILES for NP0040580 (sinulariol A)

INCHI for NP0040580 (sinulariol A)

Structure for NP0040580 (sinulariol A)

3D Structure for NP0040580 (sinulariol A)