NP-MRD: Showing NP-Card for sinulaflexiolide H (NP0033872)

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Record Information

Version

2.0

Created at

2021-06-20 17:45:59 UTC

Updated at

2021-06-30 00:03:54 UTC

NP-MRD ID

NP0033872

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sinulaflexiolide H

Provided By

JEOL Database JEOL Logo

Description

sinulaflexiolide H is found in Sinularia flexibilis. sinulaflexiolide H was first documented in 2008 (Wen, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119463D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202119463D          

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    0.6428    0.2019    4.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    0.5803    2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -0.6940    3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -1.1499    4.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -2.3983    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -3.0023    3.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -0.4452    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -1.7795    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -2.0441   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -3.1130   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -1.6384   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -1.0988   -2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -2.7455   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.2954   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535    0.4349   -2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -0.2836   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    1.6838   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    2.4284   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    3.0702   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    3.2706   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    1.6645   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    2.4632    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    2.3806    2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    2.0223    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 13 15  1  0  0  0  0
 20 21  1  0  0  0  0
  8  7  1  0  0  0  0
 10 12  1  1  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 25 26  1  0  0  0  0
  7  2  1  0  0  0  0
  7 26  1  0  0  0  0
  2  1  2  3  0  0  0
 17 19  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
 25 22  1  0  0  0  0
  3  4  2  0  0  0  0
 22 21  1  0  0  0  0
  5  6  1  0  0  0  0
 19 20  1  0  0  0  0
 25 24  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  6  0  0  0
 13 10  1  0  0  0  0
 13 14  2  0  0  0  0
 10  9  1  0  0  0  0
 17 18  1  0  0  0  0
 22 24  1  0  0  0  0
 25 56  1  6  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  7 32  1  6  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 12 40  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C(=O)C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C([H])([H])[C@@]2(O[C@]2([H])C([H])([H])[C@]([H])(C(=C([H])[H])C(=O)OC([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-14-7-6-11-21(4)18(26-21)13-16(15(2)19(23)25-5)10-12-20(3,24)17(22)9-8-14/h7,16,18,24H,2,6,8-13H2,1,3-5H3/b14-7-/t16-,18-,20-,21+/m1/s1

> <INCHI_KEY>
ODXYURWJQNZDAO-BCTCGRTESA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.482

> <EXACT_MASS>
364.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.44317593058318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1R,3R,6R,10Z,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.7104223066666684

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.75425454122145

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.274050448024497

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5537278046010536

> <JCHEM_POLAR_SURFACE_AREA>
76.13

> <JCHEM_REFRACTIVITY>
100.78059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1R,3R,6R,10Z,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
   -3.2647   -1.1190    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -0.1676    1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    0.4532    2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562    1.3092    3.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -0.0448    2.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591    0.5110    3.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    0.2973    2.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0649   -0.1551    3.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.1496    3.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -1.5273    3.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6305   -1.4293    3.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -2.4131    4.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -2.1355    2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -3.0782    1.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -1.5334    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -2.0549   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.2562   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -1.7067   -2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.2119   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.3682   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    1.7527   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    2.3574   -0.8618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3298    2.6056   -2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    3.4968    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    2.3618    0.5497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3248    1.8143    1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -1.5888    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -1.4784    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233    0.2998    4.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888    0.0393    2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4361    1.5885    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209   -0.2106    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    0.5217    4.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.1474    3.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.2019    4.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    0.5803    2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -0.6940    3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -1.1499    4.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -2.3983    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -3.0023    3.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -0.4452    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -1.7795    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -2.0441   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -3.1130   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -1.6384   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -1.0988   -2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -2.7455   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.2954   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535    0.4349   -2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -0.2836   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    1.6838   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    2.4284   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    3.0702   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    3.2706   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    1.6645   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    2.4632    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    2.3806    2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    2.0223    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 13 15  1  0
 20 21  1  0
  8  7  1  0
 10 12  1  1
  9  8  1  0
 10 11  1  0
 25 26  1  0
  7  2  1  0
  7 26  1  0
  2  1  2  3
 17 19  2  0
  2  3  1  0
  3  5  1  0
 25 22  1  0
  3  4  2  0
 22 21  1  0
  5  6  1  0
 19 20  1  0
 25 24  1  0
 16 17  1  0
 22 23  1  6
 13 10  1  0
 13 14  2  0
 10  9  1  0
 17 18  1  0
 22 24  1  0
 25 56  1  6
 21 51  1  0
 21 52  1  0
  9 35  1  0
  9 36  1  0
  8 33  1  0
  8 34  1  0
  7 32  1  6
 26 57  1  0
 26 58  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 16 43  1  0
 16 44  1  0
 15 41  1  0
 15 42  1  0
 12 40  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.265  -1.119   0.863  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.984  -0.168   1.774  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.065   0.453   2.603  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.856   1.309   3.449  0.00  0.00           O+0
HETATM    5  O   UNK     0      -5.287  -0.045   2.284  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.359   0.511   3.045  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.548   0.297   2.004  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.065  -0.155   3.408  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.464  -0.150   3.604  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.143  -1.527   3.468  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.631  -1.429   3.805  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.571  -2.413   4.439  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.940  -2.135   2.064  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.155  -3.078   1.915  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.711  -1.533   0.904  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.208  -2.055  -0.441  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.786  -1.256  -1.588  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.144  -1.707  -2.062  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.166  -0.212  -2.174  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.181   0.368  -1.836  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.052   1.753  -1.196  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.394   2.357  -0.862  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.330   2.606  -2.011  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.283   3.497   0.007  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.976   2.362   0.550  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.325   1.814   1.786  0.00  0.00           C+0
HETATM   27  H   UNK     0      -2.483  -1.589   0.274  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.274  -1.478   0.682  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.223   0.300   4.111  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.289   0.039   2.715  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.436   1.589   2.869  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.921  -0.211   1.262  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.493   0.522   4.158  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.469  -1.147   3.642  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.643   0.202   4.630  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.942   0.580   2.943  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.147  -0.694   3.180  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.776  -1.150   4.855  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.124  -2.398   3.668  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.042  -3.002   3.952  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.599  -0.445   0.949  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.770  -1.780   1.028  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.114  -2.044  -0.471  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.478  -3.113  -0.556  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.874  -1.638  -1.250  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.516  -1.099  -2.894  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.100  -2.745  -2.406  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.673   0.295  -2.996  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.754   0.435  -2.769  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.762  -0.284  -1.180  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.577   1.684  -0.301  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.473   2.428  -1.884  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.800   3.070  -2.849  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.153   3.271  -1.728  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.769   1.665  -2.356  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.049   2.463   0.665  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.708   2.381   2.643  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.249   2.022   1.765  0.00  0.00           H+0
CONECT    1    2   27   28                                                  
CONECT    2    7    1    3                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5   29   30   31                                             
CONECT    7    8    2   26   32                                             
CONECT    8    7    9   33   34                                             
CONECT    9    8   10   35   36                                             
CONECT   10   12   11   13    9                                             
CONECT   11   10   37   38   39                                             
CONECT   12   10   40                                                       
CONECT   13   15   10   14                                                  
CONECT   14   13                                                            
CONECT   15   16   13   41   42                                             
CONECT   16   15   17   43   44                                             
CONECT   17   19   16   18                                                  
CONECT   18   17   45   46   47                                             
CONECT   19   17   20   48                                                  
CONECT   20   21   19   49   50                                             
CONECT   21   20   22   51   52                                             
CONECT   22   25   21   23   24                                             
CONECT   23   22   53   54   55                                             
CONECT   24   25   22                                                       
CONECT   25   26   22   24   56                                             
CONECT   26   25    7   57   58                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

RDKit          3D

58 59  0  0  0  0  0  0  0  0999 V2000
   -3.2647   -1.1190    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -0.1676    1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    0.4532    2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562    1.3092    3.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -0.0448    2.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591    0.5110    3.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    0.2973    2.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0649   -0.1551    3.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6305   -1.4293    3.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -2.4131    4.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -2.1355    2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7856   -1.2562   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1663   -0.2119   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3942    2.3574   -0.8618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3298    2.6056   -2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    3.4968    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    2.3618    0.5497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3248    1.8143    1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -1.5888    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -1.4784    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233    0.2998    4.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888    0.0393    2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4361    1.5885    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209   -0.2106    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    0.5217    4.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.1474    3.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.2019    4.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    0.5803    2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -0.6940    3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -1.1499    4.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -2.3983    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -3.0023    3.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -0.4452    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -1.7795    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -2.0441   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -3.1130   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -1.6384   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -1.0988   -2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -2.7455   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.2954   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535    0.4349   -2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -0.2836   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    1.6838   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    2.4284   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    3.0702   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    3.2706   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    1.6645   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    2.4632    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078    2.3806    2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    2.0223    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 13 15  1  0
 20 21  1  0
  8  7  1  0
 10 12  1  1
  9  8  1  0
 10 11  1  0
 25 26  1  0
  7  2  1  0
  7 26  1  0
  2  1  2  3
 17 19  2  0
  2  3  1  0
  3  5  1  0
 25 22  1  0
  3  4  2  0
 22 21  1  0
  5  6  1  0
 19 20  1  0
 25 24  1  0
 16 17  1  0
 22 23  1  6
 13 10  1  0
 13 14  2  0
 10  9  1  0
 17 18  1  0
 22 24  1  0
 25 56  1  6
 21 51  1  0
 21 52  1  0
  9 35  1  0
  9 36  1  0
  8 33  1  0
  8 34  1  0
  7 32  1  6
 26 57  1  0
 26 58  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 16 43  1  0
 16 44  1  0
 15 41  1  0
 15 42  1  0
 12 40  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₅

Average Mass

364.4820 Da

Monoisotopic Mass

364.22497 Da

IUPAC Name

methyl 2-[(1R,3R,6R,10Z,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate

Traditional Name

methyl 2-[(1R,3R,6R,10Z,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C(=O)C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C([H])([H])[C@@]2(O[C@]2([H])C([H])([H])[C@]([H])(C(=C([H])[H])C(=O)OC([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H32O5/c1-14-7-6-11-21(4)18(26-21)13-16(15(2)19(23)25-5)10-12-20(3,24)17(22)9-8-14/h7,16,18,24H,2,6,8-13H2,1,3-5H3/b14-7-/t16-,18-,20-,21+/m1/s1

InChI Key

ODXYURWJQNZDAO-BCTCGRTESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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 flexibilis	JEOL database	Wen, T., et al, J. Nat. Prod. 71, 1133 (2008)

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	2.99	ALOGPS
logP	3.71	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.27	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.78 m³·mol⁻¹	ChemAxon
Polarizability	40.44 Å³	ChemAxon
Number of Rings	2	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

Wen, T., et al. (2008). Wen, T., et al, J. Nat. Prod. 71, 1133 (2008). J. Nat. Prod..

Showing NP-Card for sinulaflexiolide H (NP0033872)

MOL for NP0033872 (sinulaflexiolide H)

3D MOL for NP0033872 (sinulaflexiolide H)

3D SDF for NP0033872 (sinulaflexiolide H)

3D-SDF for NP0033872 (sinulaflexiolide H)

PDB for NP0033872 (sinulaflexiolide H)

3D PDB for NP0033872 (sinulaflexiolide H)

SMILES for NP0033872 (sinulaflexiolide H)

INCHI for NP0033872 (sinulaflexiolide H)

Structure for NP0033872 (sinulaflexiolide H)

3D Structure for NP0033872 (sinulaflexiolide H)