NP-MRD: Showing NP-Card for pachyclavulariolide B (NP0029908)

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Record Information

Version

2.0

Created at

2021-06-19 21:24:31 UTC

Updated at

2021-06-29 23:57:34 UTC

NP-MRD ID

NP0029908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pachyclavulariolide B

Provided By

JEOL Database JEOL Logo

Description

pachyclavulariolide B is found in Pachyclavularia violacea. pachyclavulariolide B was first documented in 2000 (Xu, L. et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123243D          

 52 55  0  0  0  0            999 V2000
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    0.2229    2.6372    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    1.5061   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6668   -0.6385   -3.7966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6509   -1.1591   -4.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123243D          

 52 55  0  0  0  0            999 V2000
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    2.3524   -1.5383    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.0053    3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    1.0932    2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -0.3916    3.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.7559    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.2841    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    0.3994    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
 23  2  1  0  0  0  0
  2  3  2  0  0  0  0
 16 15  1  0  0  0  0
 12 10  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
 10  9  1  0  0  0  0
 12 14  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
 14 15  1  0  0  0  0
  6 11  1  0  0  0  0
 10 11  1  0  0  0  0
  3 20  1  0  0  0  0
  6  7  1  6  0  0  0
 19 20  1  0  0  0  0
 23 24  2  0  0  0  0
 19 17  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  1  6  0  0  0
  5 30  1  1  0  0  0
 20 22  1  0  0  0  0
 12 13  1  1  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 16 46  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 10 38  1  1  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 21 52  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12OC(=O)C(=C1C([H])([H])[C@@]1([H])[C@@]3(O[C@@]([H])(C([H])([H])C3([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C2([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-12-6-5-8-18(3)15(19(4)9-7-16(18)23-19)10-14-13(2)17(21)24-20(14,22)11-12/h6,15-16,22H,5,7-11H2,1-4H3/b12-6-/t15-,16+,18-,19-,20-/m1/s1

> <INCHI_KEY>
CBMQMSLEHCTTCY-JTLDGDOQSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.071337571926755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,8R,10Z,14R,15S)-8-hydroxy-1,5,10,14-tetramethyl-7,18-dioxatetracyclo[13.2.1.0^{2,14}.0^{4,8}]octadeca-4,10-dien-6-one

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.5389974156666666

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.193357813412057

> <JCHEM_PKA_STRONGEST_BASIC>
-4.191453756273563

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
92.21659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,8R,10Z,14R,15S)-8-hydroxy-1,5,10,14-tetramethyl-7,18-dioxatetracyclo[13.2.1.0^{2,14}.0^{4,8}]octadeca-4,10-dien-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.1564    3.7033   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    2.6372    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    1.5061   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    1.0702   -1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.3271   -2.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6668   -0.6385   -3.7966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6509   -1.1591   -4.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.4685   -4.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    0.3937   -4.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -0.8370   -3.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7123   -1.6335   -3.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -0.6223   -1.8863 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9185    0.4760   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.9980   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -2.3972   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.4896    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -0.6889    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    0.0480    2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -0.5226    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    0.8619    0.3161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4433    0.7801   -0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    1.7922    1.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374    2.7982    1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    3.7045    2.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    3.5379   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    3.7590    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    4.6765   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.1499   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    1.8234   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -1.0656   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -0.3958   -4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -1.4935   -5.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -2.0332   -3.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.2199   -5.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    1.4577   -4.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    0.2163   -5.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    1.3084   -3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.3717   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    1.4489   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    0.2329   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    0.6046   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -2.0464   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -2.8189   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.3842    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -2.5786   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.5383    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.0053    3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    1.0932    2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -0.3916    3.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.7559    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.2841    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    0.3994    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23  2  1  0
  2  3  2  0
 16 15  1  0
 12 10  1  0
  5  4  1  0
  5  6  1  0
  5 12  1  0
 10  9  1  0
 12 14  1  0
  6  8  1  0
  9  8  1  0
 14 15  1  0
  6 11  1  0
 10 11  1  0
  3 20  1  0
  6  7  1  6
 19 20  1  0
 23 24  2  0
 19 17  1  0
  2  1  1  0
  3  4  1  0
 17 18  1  0
 16 17  2  0
 20 21  1  6
  5 30  1  1
 20 22  1  0
 12 13  1  1
 19 50  1  0
 19 51  1  0
 16 46  1  0
  4 28  1  0
  4 29  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 10 38  1  1
  9 36  1  0
  9 37  1  0
  8 34  1  0
  8 35  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 21 52  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.156   3.703  -0.419  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.223   2.637   0.016  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.210   1.506  -0.557  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.082   1.070  -1.968  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.673  -0.327  -2.259  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.667  -0.639  -3.797  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.651  -1.159  -4.334  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.294   0.469  -4.649  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.756   0.394  -4.219  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.770  -0.837  -3.309  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.712  -1.634  -3.909  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.168  -0.622  -1.886  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.918   0.476  -1.126  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.367  -1.998  -1.144  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.423  -2.397  -0.008  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.431  -1.490   1.181  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.440  -0.689   1.620  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.620   0.048   2.925  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.908  -0.523   0.931  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.235   0.862   0.316  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.443   0.780  -0.430  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.438   1.792   1.376  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.537   2.798   1.261  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.393   3.704   2.062  0.00  0.00           O+0
HETATM   25  H   UNK     0       1.549   3.538  -1.425  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.010   3.759   0.264  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.655   4.676  -0.421  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.868   1.150  -2.514  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.726   1.823  -2.431  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.023  -1.066  -1.786  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.433  -0.396  -4.293  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.545  -1.494  -5.372  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.985  -2.033  -3.764  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.227   0.220  -5.716  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.849   1.458  -4.524  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.380   0.216  -5.103  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.116   1.308  -3.745  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.724  -1.372  -3.318  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.855   1.449  -1.618  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.985   0.233  -1.048  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.541   0.605  -0.110  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.401  -2.046  -0.772  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.303  -2.819  -1.871  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.745  -3.384   0.353  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.419  -2.579  -0.395  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.352  -1.538   1.763  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.296   0.005   3.524  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.883   1.093   2.751  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.418  -0.392   3.534  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.680  -0.756   1.679  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.060  -1.284   0.162  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.100   0.399   0.176  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2   23    3    1                                                  
CONECT    3    2   20    4                                                  
CONECT    4    5    3   28   29                                             
CONECT    5    4    6   12   30                                             
CONECT    6    5    8   11    7                                             
CONECT    7    6   31   32   33                                             
CONECT    8    6    9   34   35                                             
CONECT    9   10    8   36   37                                             
CONECT   10   12    9   11   38                                             
CONECT   11    6   10                                                       
CONECT   12   10    5   14   13                                             
CONECT   13   12   39   40   41                                             
CONECT   14   12   15   42   43                                             
CONECT   15   16   14   44   45                                             
CONECT   16   15   17   46                                                  
CONECT   17   19   18   16                                                  
CONECT   18   17   47   48   49                                             
CONECT   19   20   17   50   51                                             
CONECT   20    3   19   21   22                                             
CONECT   21   20   52                                                       
CONECT   22   23   20                                                       
CONECT   23   22    2   24                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   21                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

RDKit          3D

52 55  0  0  0  0  0  0  0  0999 V2000
    1.1564    3.7033   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    2.6372    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    1.5061   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    1.0702   -1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.3271   -2.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6668   -0.6385   -3.7966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6509   -1.1591   -4.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.4685   -4.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    0.3937   -4.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -0.8370   -3.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7123   -1.6335   -3.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -0.6223   -1.8863 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9185    0.4760   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.9980   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -2.3972   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.4896    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -0.6889    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    0.0480    2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -0.5226    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    0.8619    0.3161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4433    0.7801   -0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    1.7922    1.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374    2.7982    1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    3.7045    2.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    3.5379   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    3.7590    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    4.6765   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.1499   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    1.8234   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -1.0656   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -0.3958   -4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -1.4935   -5.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -2.0332   -3.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.2199   -5.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    1.4577   -4.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797    0.2163   -5.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    1.3084   -3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -1.3717   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    1.4489   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    0.2329   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    0.6046   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -2.0464   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -2.8189   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.3842    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -2.5786   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.5383    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.0053    3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    1.0932    2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -0.3916    3.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -0.7559    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.2841    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    0.3994    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23  2  1  0
  2  3  2  0
 16 15  1  0
 12 10  1  0
  5  4  1  0
  5  6  1  0
  5 12  1  0
 10  9  1  0
 12 14  1  0
  6  8  1  0
  9  8  1  0
 14 15  1  0
  6 11  1  0
 10 11  1  0
  3 20  1  0
  6  7  1  6
 19 20  1  0
 23 24  2  0
 19 17  1  0
  2  1  1  0
  3  4  1  0
 17 18  1  0
 16 17  2  0
 20 21  1  6
  5 30  1  1
 20 22  1  0
 12 13  1  1
 19 50  1  0
 19 51  1  0
 16 46  1  0
  4 28  1  0
  4 29  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 10 38  1  1
  9 36  1  0
  9 37  1  0
  8 34  1  0
  8 35  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 21 52  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₄

Average Mass

332.4400 Da

Monoisotopic Mass

332.19876 Da

IUPAC Name

(1R,2R,8R,10Z,14R,15S)-8-hydroxy-1,5,10,14-tetramethyl-7,18-dioxatetracyclo[13.2.1.0^{2,14}.0^{4,8}]octadeca-4,10-dien-6-one

Traditional Name

(1R,2R,8R,10Z,14R,15S)-8-hydroxy-1,5,10,14-tetramethyl-7,18-dioxatetracyclo[13.2.1.0^{2,14}.0^{4,8}]octadeca-4,10-dien-6-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]12OC(=O)C(=C1C([H])([H])[C@@]1([H])[C@@]3(O[C@@]([H])(C([H])([H])C3([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C2([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H28O4/c1-12-6-5-8-18(3)15(19(4)9-7-16(18)23-19)10-14-13(2)17(21)24-20(14,22)11-12/h6,15-16,22H,5,7-11H2,1-4H3/b12-6-/t15-,16+,18-,19-,20-/m1/s1

InChI Key

CBMQMSLEHCTTCY-JTLDGDOQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆ at 55 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆ at 55 C, 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
Pachyclavularia violacea	JEOL database	Xu, L. et al, Tetrahedron 56, 9031 (2000)

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	3.17	ALOGPS
logP	3.54	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.19	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	92.22 m³·mol⁻¹	ChemAxon
Polarizability	36.07 Å³	ChemAxon
Number of Rings	4	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

Xu, L. et al. (2000). Xu, L. et al, Tetrahedron 56, 9031 (2000). Tetrahedron.

Showing NP-Card for pachyclavulariolide B (NP0029908)

MOL for NP0029908 (pachyclavulariolide B)

3D MOL for NP0029908 (pachyclavulariolide B)

3D SDF for NP0029908 (pachyclavulariolide B)

3D-SDF for NP0029908 (pachyclavulariolide B)

PDB for NP0029908 (pachyclavulariolide B)

3D PDB for NP0029908 (pachyclavulariolide B)

SMILES for NP0029908 (pachyclavulariolide B)

INCHI for NP0029908 (pachyclavulariolide B)

Structure for NP0029908 (pachyclavulariolide B)

3D Structure for NP0029908 (pachyclavulariolide B)