NP-MRD: Showing NP-Card for flexibilisolide B (NP0038637)

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Record Information

Version

2.0

Created at

2021-06-20 21:16:26 UTC

Updated at

2021-06-30 00:11:32 UTC

NP-MRD ID

NP0038637

Secondary Accession Numbers

None

Natural Product Identification

Common Name

flexibilisolide B

Provided By

JEOL Database JEOL Logo

Description

flexibilisolide B is found in Sinularia flexibilis. flexibilisolide B was first documented in 2009 (Su, J.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123163D          

 55 57  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123163D          

 55 57  0  0  0  0            999 V2000
    2.9675   -2.9087    2.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -2.0050    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -2.1949    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5101   -1.4192    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    1.4520    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    0.9505    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    3.0802    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    3.8640   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    2.8600   -3.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    4.2539   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    3.4576   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    1.2568   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    1.7158   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    3.0518   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    1.3977   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.1076   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    1.9928   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -0.4031   -2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0  0  0  0
 23 22  1  0  0  0  0
 22 19  1  0  0  0  0
 11 10  1  0  0  0  0
  6  5  1  0  0  0  0
 16 17  1  0  0  0  0
 19 21  1  1  0  0  0
 10  9  1  0  0  0  0
 14 15  1  6  0  0  0
 17 18  2  0  0  0  0
 14 13  1  0  0  0  0
 12 13  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 18 19  1  0  0  0  0
 24 25  1  0  0  0  0
 12 11  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  8  6  1  0  0  0  0
  3  4  2  0  0  0  0
 12 14  1  0  0  0  0
  2  1  2  3  0  0  0
  6 24  1  0  0  0  0
 19 20  1  0  0  0  0
 24 54  1  6  0  0  0
 24 23  1  0  0  0  0
  6  7  1  6  0  0  0
 12 38  1  1  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 10 35  1  6  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 21 49  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 25 55  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@](O[H])(\C([H])=C([H])/C([H])([H])[C@@]2(O[C@@]2([H])C([H])([H])[C@]2([H])C(=C([H])[H])C(=O)O[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-13-14-6-11-19(3,25-17(13)22)15(21)7-10-18(2,23)8-5-9-20(4)16(12-14)24-20/h5,8,14-16,21,23H,1,6-7,9-12H2,2-4H3/b8-5-/t14-,15+,16+,18+,19-,20+/m1/s1

> <INCHI_KEY>
HDTDWZFDJSNVEO-HDOJGXHJSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.780465263686224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.0^{3,5}]octadec-7-en-15-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.4718759993333324

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.77216332319971

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.897373571878724

> <JCHEM_PKA_STRONGEST_BASIC>
-2.934572463759725

> <JCHEM_POLAR_SURFACE_AREA>
79.29

> <JCHEM_REFRACTIVITY>
95.21329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.0^{3,5}]octadec-7-en-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.9675   -2.9087    2.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -2.0050    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -2.1949    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -3.1252    0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -1.2631   -0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    0.0428   -0.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3117   -0.1176   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    0.6043    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    0.4773    2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.8141    1.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7117   -0.8996    2.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    0.1210    2.6293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6895   -0.3316    2.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -0.0181    1.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4802   -1.2301    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    1.1990    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    2.4460    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    2.9028   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    2.3211   -1.7025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2205    3.2839   -2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    1.0706   -1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    2.0954   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    1.0896   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.9904   -1.3314 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2829    0.5354   -2.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -2.8514    3.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -3.7436    2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132    0.8522   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -0.6209   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989   -0.7440   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    0.0872    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    1.6567    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.5532    3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    1.3545    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.7721    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -0.7392    3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -1.9055    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    1.1081    2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -2.1365    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -1.0830   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -1.4192    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    1.4520    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    0.9505    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    3.0802    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    3.8640   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    2.8600   -3.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    4.2539   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    3.4576   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    1.2568   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    1.7158   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    3.0518   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    1.3977   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.1076   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    1.9928   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -0.4031   -2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
 23 22  1  0
 22 19  1  0
 11 10  1  0
  6  5  1  0
 16 17  1  0
 19 21  1  1
 10  9  1  0
 14 15  1  6
 17 18  2  0
 14 13  1  0
 12 13  1  0
  9  8  1  0
 10  2  1  0
 18 19  1  0
 24 25  1  0
 12 11  1  0
  5  3  1  0
  3  2  1  0
  8  6  1  0
  3  4  2  0
 12 14  1  0
  2  1  2  3
  6 24  1  0
 19 20  1  0
 24 54  1  6
 24 23  1  0
  6  7  1  6
 12 38  1  1
 11 36  1  0
 11 37  1  0
 10 35  1  6
  9 33  1  0
  9 34  1  0
  8 31  1  0
  8 32  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 23 52  1  0
 23 53  1  0
 22 50  1  0
 22 51  1  0
 21 49  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 25 55  1  0
  1 26  1  0
  1 27  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
  7 28  1  0
  7 29  1  0
  7 30  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       2.967  -2.909   2.749  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.776  -2.005   1.773  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.547  -2.195   0.503  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.306  -3.125   0.283  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.225  -1.263  -0.428  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.857   0.043  -0.338  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.312  -0.118  -0.839  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.909   0.604   1.110  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.666   0.477   2.006  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.842  -0.814   1.833  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.712  -0.900   2.885  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.364   0.121   2.629  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.690  -0.332   2.909  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.418  -0.018   1.525  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.480  -1.230   0.641  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.177   1.199   1.034  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.366   2.446   0.803  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.761   2.903  -0.310  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.606   2.321  -1.702  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.220   3.284  -2.728  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.273   1.071  -1.812  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.888   2.095  -2.044  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.578   1.090  -1.105  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.092   0.990  -1.331  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.283   0.535  -2.679  0.00  0.00           O+0
HETATM   26  H   UNK     0       2.455  -2.851   3.703  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.654  -3.744   2.623  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.813   0.852  -0.924  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.349  -0.621  -1.812  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.899  -0.744  -0.158  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.718   0.087   1.647  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.221   1.657   1.085  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.005   0.553   3.049  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.028   1.355   1.860  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.324  -0.772   0.871  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.114  -0.739   3.893  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.275  -1.906   2.886  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.093   1.108   2.981  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.130  -2.136   1.143  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.866  -1.083  -0.252  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.510  -1.419   0.320  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.951   1.452   1.772  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.752   0.951   0.136  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.297   3.080   1.688  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.254   3.864  -0.200  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.170   2.860  -3.737  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.711   4.254  -2.734  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.283   3.458  -2.519  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.221   1.257  -1.911  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.967   1.716  -3.071  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.426   3.052  -2.011  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.386   1.398  -0.082  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.117   0.108  -1.261  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.534   1.993  -1.275  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.013  -0.403  -2.695  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2   10    3    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    5    8   24    7                                             
CONECT    7    6   28   29   30                                             
CONECT    8    9    6   31   32                                             
CONECT    9   10    8   33   34                                             
CONECT   10   11    9    2   35                                             
CONECT   11   10   12   36   37                                             
CONECT   12   13   11   14   38                                             
CONECT   13   14   12                                                       
CONECT   14   16   15   13   12                                             
CONECT   15   14   39   40   41                                             
CONECT   16   14   17   42   43                                             
CONECT   17   16   18   44                                                  
CONECT   18   17   19   45                                                  
CONECT   19   22   21   18   20                                             
CONECT   20   19   46   47   48                                             
CONECT   21   19   49                                                       
CONECT   22   23   19   50   51                                             
CONECT   23   22   24   52   53                                             
CONECT   24   25    6   54   23                                             
CONECT   25   24   55                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

RDKit          3D

55 57  0  0  0  0  0  0  0  0999 V2000
    2.9675   -2.9087    2.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -2.0050    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -2.1949    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -3.1252    0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -1.2631   -0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    0.0428   -0.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3640    0.1210    2.6293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6895   -0.3316    2.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -0.0181    1.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6060    2.3211   -1.7025 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2732    1.0706   -1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    2.0954   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    1.0896   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.9904   -1.3314 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2829    0.5354   -2.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6540   -3.7436    2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132    0.8522   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -0.6209   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989   -0.7440   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    0.0872    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    1.6567    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.5532    3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    1.3545    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.7721    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -0.7392    3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -1.9055    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    1.1081    2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -2.1365    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -1.0830   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101   -1.4192    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    1.4520    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    0.9505    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    3.0802    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    3.8640   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    2.8600   -3.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    4.2539   -2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    3.4576   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    1.2568   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    1.7158   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    3.0518   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    1.3977   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.1076   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    1.9928   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -0.4031   -2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
 23 22  1  0
 22 19  1  0
 11 10  1  0
  6  5  1  0
 16 17  1  0
 19 21  1  1
 10  9  1  0
 14 15  1  6
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 12 13  1  0
  9  8  1  0
 10  2  1  0
 18 19  1  0
 24 25  1  0
 12 11  1  0
  5  3  1  0
  3  2  1  0
  8  6  1  0
  3  4  2  0
 12 14  1  0
  2  1  2  3
  6 24  1  0
 19 20  1  0
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 24 23  1  0
  6  7  1  6
 12 38  1  1
 11 36  1  0
 11 37  1  0
 10 35  1  6
  9 33  1  0
  9 34  1  0
  8 31  1  0
  8 32  1  0
 16 42  1  0
 16 43  1  0
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 18 45  1  0
 23 52  1  0
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 22 50  1  0
 22 51  1  0
 21 49  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 25 55  1  0
  1 26  1  0
  1 27  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₅

Average Mass

350.4550 Da

Monoisotopic Mass

350.20932 Da

IUPAC Name

(1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.0^{3,5}]octadec-7-en-15-one

Traditional Name

(1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.0^{3,5}]octadec-7-en-15-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@](O[H])(\C([H])=C([H])/C([H])([H])[C@@]2(O[C@@]2([H])C([H])([H])[C@]2([H])C(=C([H])[H])C(=O)O[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H30O5/c1-13-14-6-11-19(3,25-17(13)22)15(21)7-10-18(2,23)8-5-9-20(4)16(12-14)24-20/h5,8,14-16,21,23H,1,6-7,9-12H2,2-4H3/b8-5-/t14-,15+,16+,18+,19-,20+/m1/s1

InChI Key

HDTDWZFDJSNVEO-HDOJGXHJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sinularia flexibilis	JEOL database	Su, J.-H., et al, Chem. Pharm. Bull. 57, 1189 (2009)

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	2.52	ALOGPS
logP	2.47	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	95.21 m³·mol⁻¹	ChemAxon
Polarizability	37.78 Å³	ChemAxon
Number of Rings	3	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

Su, J.-H., et al. (2009). Su, J.-H., et al, Chem. Pharm. Bull. 57, 1189 (2009). Chem. Pharm. Bull..

Showing NP-Card for flexibilisolide B (NP0038637)

MOL for NP0038637 (flexibilisolide B)

3D MOL for NP0038637 (flexibilisolide B)

3D SDF for NP0038637 (flexibilisolide B)

3D-SDF for NP0038637 (flexibilisolide B)

PDB for NP0038637 (flexibilisolide B)

3D PDB for NP0038637 (flexibilisolide B)

SMILES for NP0038637 (flexibilisolide B)

INCHI for NP0038637 (flexibilisolide B)

Structure for NP0038637 (flexibilisolide B)

3D Structure for NP0038637 (flexibilisolide B)