NP-MRD: Showing NP-Card for spicatolide F (NP0033333)

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Record Information

Version

2.0

Created at

2021-06-19 23:54:38 UTC

Updated at

2021-06-30 00:03:03 UTC

NP-MRD ID

NP0033333

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spicatolide F

Provided By

JEOL Database JEOL Logo

Description

Spicatolide F belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. spicatolide F is found in Pseudoelephantopus spicatus and Pseudolephantopus spicatus. spicatolide F was first documented in 2007 (Yang, Y. -L., et al.). Based on a literature review very few articles have been published on spicatolide F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101543D          

 45 47  0  0  0  0            999 V2000
    4.6057   -1.3555    2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -0.9785    1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -1.4670    2.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9763   -1.0450    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -0.0866    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    1.1046    0.6893 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2223    0.7739   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    2.4286    0.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6549    2.0905   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4508    1.7479   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    1.2256    0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -0.1031    0.8121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5329   -0.7489   -0.3914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0508   -0.3343   -0.5807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9196   -1.4792   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -0.3178   -2.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    1.0173    0.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2006    2.4017   -0.5687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8476    3.0218   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    4.2199    0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -0.8423    1.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -1.5951    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -2.5201    3.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2372    2.3943   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    3.1226   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 12  1  0  0  0  0
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  7 30  1  0  0  0  0
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  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.6057   -1.3555    2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -0.9785    1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -1.4670    2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.0450    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -0.0866    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    1.1046    0.6893 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2223    0.7739   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    2.4286    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7381   -0.9323    3.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -2.5612    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2494    3.1409   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101543D          

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    3.3422   -0.9785    1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -1.4670    2.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0033333

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(C(=O)O[C@@]22O[C@](C(=O)C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C2([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O7/c1-14(20)5-4-11(18)15(2)6-10(17)12-9(7-21-3)13(19)22-16(12,8-14)23-15/h10,17,20H,4-8H2,1-3H3/t10-,14+,15+,16-/m0/s1

> <INCHI_KEY>
NUZJLAKIDYZHSP-UGGSBELWSA-N

> <FORMULA>
C16H22O7

> <MOLECULAR_WEIGHT>
326.345

> <EXACT_MASS>
326.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.77992652067594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,6S,8R,12R)-6,12-dihydroxy-4-(methoxymethyl)-8,12-dimethyl-2,14-dioxatricyclo[6.5.1.0^{1,5}]tetradec-4-ene-3,9-dione

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.31840175366666695

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.900977079864614

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.150568341415315

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8619425550354354

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
78.68449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6S,8R,12R)-6,12-dihydroxy-4-(methoxymethyl)-8,12-dimethyl-2,14-dioxatricyclo[6.5.1.0^{1,5}]tetradec-4-ene-3,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.6057   -1.3555    2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -0.9785    1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -1.4670    2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.0450    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -0.0866    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    1.1046    0.6893 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2223    0.7739   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    2.4286    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    2.0905   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4508    1.7479   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    1.2256    0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -0.1031    0.8121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5329   -0.7489   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   -0.3343   -0.5807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9196   -1.4792   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -0.3178   -2.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    1.0173    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    2.4017   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    3.0218   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    4.2199    0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -0.8423    1.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -1.5951    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -2.5201    3.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -2.4453    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -0.9594    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.9323    3.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -2.5612    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -1.0734    3.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3102    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    0.0952   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    2.8923    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    3.1409   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    2.6344   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    1.4343   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    0.9593   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   -0.5814   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -1.8429   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   -1.3123   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947   -1.5800    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -2.4356   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -0.2661   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107    0.9852   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    1.0206    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    2.3943   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    3.1226   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 12  1  0
 18 17  1  0
 18 19  1  0
 17 14  1  0
  9  8  1  0
 12 21  1  1
 21 22  1  0
 22  4  1  0
  4  5  2  0
 13 12  1  0
 22 23  2  0
  5  6  1  0
  4  3  1  0
  6  8  1  0
  3  2  1  0
 14 13  1  0
  9 10  1  6
 19 20  2  0
  6  7  1  0
  9 19  1  0
 14 16  1  6
  9 11  1  0
 14 15  1  0
 11 12  1  0
  2  1  1  0
 18 44  1  0
 18 45  1  0
 17 42  1  0
 17 43  1  0
 13 36  1  0
 13 37  1  0
  6 29  1  1
  8 31  1  0
  8 32  1  0
  3 27  1  0
  3 28  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
  7 30  1  0
 16 41  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
  1 24  1  0
  1 25  1  0
  1 26  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       4.606  -1.355   2.232  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.342  -0.979   1.696  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.267  -1.467   2.507  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976  -1.045   1.917  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.629  -0.087   1.053  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.481   1.105   0.689  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.222   0.774  -0.475  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.686   2.429   0.488  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.655   2.091  -0.136  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.451   1.748  -1.624  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.244   1.226   0.854  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.835  -0.103   0.812  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.533  -0.749  -0.391  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.051  -0.334  -0.581  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.920  -1.479  -0.012  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.282  -0.318  -2.001  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.627   1.017   0.001  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.201   2.402  -0.569  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.848   3.022  -0.117  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.746   4.220   0.150  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.313  -0.842   1.942  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.285  -1.595   2.417  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.386  -2.520   3.201  0.00  0.00           O+0
HETATM   24  H   UNK     0       4.697  -2.445   2.267  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.388  -0.959   1.579  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.738  -0.932   3.233  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.324  -2.561   2.537  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.362  -1.073   3.526  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.213   1.310   1.480  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.866   0.095  -0.185  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.525   2.892   1.471  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.249   3.141  -0.125  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.089   2.634  -2.161  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.360   1.434  -2.139  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.283   0.959  -1.798  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.988  -0.581  -1.321  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.476  -1.843  -0.290  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.983  -1.312  -0.222  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.795  -1.580   1.070  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.670  -2.436  -0.487  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.242  -0.266  -2.154  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.711   0.985  -0.192  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.545   1.021   1.096  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.237   2.394  -1.663  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.964   3.123  -0.246  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   27   28                                             
CONECT    4   22    5    3                                                  
CONECT    5   12    4    6                                                  
CONECT    6    5    8    7   29                                             
CONECT    7    6   30                                                       
CONECT    8    9    6   31   32                                             
CONECT    9    8   10   19   11                                             
CONECT   10    9   33   34   35                                             
CONECT   11    9   12                                                       
CONECT   12    5   21   13   11                                             
CONECT   13   12   14   36   37                                             
CONECT   14   17   13   16   15                                             
CONECT   15   14   38   39   40                                             
CONECT   16   14   41                                                       
CONECT   17   18   14   42   43                                             
CONECT   18   17   19   44   45                                             
CONECT   19   18   20    9                                                  
CONECT   20   19                                                            
CONECT   21   12   22                                                       
CONECT   22   21    4   23                                                  
CONECT   23   22                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    4.6057   -1.3555    2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -0.9785    1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -1.4670    2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.0450    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -0.0866    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    1.1046    0.6893 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2223    0.7739   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    2.4286    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    2.0905   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4508    1.7479   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    1.2256    0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -0.1031    0.8121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5329   -0.7489   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   -0.3343   -0.5807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9196   -1.4792   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -0.3178   -2.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    1.0173    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    2.4017   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    3.0218   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    4.2199    0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -0.8423    1.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -1.5951    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -2.5201    3.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -2.4453    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -0.9594    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.9323    3.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -2.5612    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619   -1.0734    3.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    1.3102    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    0.0952   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    2.8923    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    3.1409   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    2.6344   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    1.4343   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    0.9593   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   -0.5814   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -1.8429   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827   -1.3123   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947   -1.5800    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -2.4356   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -0.2661   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107    0.9852   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    1.0206    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    2.3943   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    3.1226   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 12  1  0
 18 17  1  0
 18 19  1  0
 17 14  1  0
  9  8  1  0
 12 21  1  1
 21 22  1  0
 22  4  1  0
  4  5  2  0
 13 12  1  0
 22 23  2  0
  5  6  1  0
  4  3  1  0
  6  8  1  0
  3  2  1  0
 14 13  1  0
  9 10  1  6
 19 20  2  0
  6  7  1  0
  9 19  1  0
 14 16  1  6
  9 11  1  0
 14 15  1  0
 11 12  1  0
  2  1  1  0
 18 44  1  0
 18 45  1  0
 17 42  1  0
 17 43  1  0
 13 36  1  0
 13 37  1  0
  6 29  1  1
  8 31  1  0
  8 32  1  0
  3 27  1  0
  3 28  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
  7 30  1  0
 16 41  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₇

Average Mass

326.3450 Da

Monoisotopic Mass

326.13655 Da

IUPAC Name

(1R,6S,8R,12R)-6,12-dihydroxy-4-(methoxymethyl)-8,12-dimethyl-2,14-dioxatricyclo[6.5.1.0^{1,5}]tetradec-4-ene-3,9-dione

Traditional Name

(1R,6S,8R,12R)-6,12-dihydroxy-4-(methoxymethyl)-8,12-dimethyl-2,14-dioxatricyclo[6.5.1.0^{1,5}]tetradec-4-ene-3,9-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C2=C(C(=O)O[C@@]22O[C@](C(=O)C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C2([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C16H22O7/c1-14(20)5-4-11(18)15(2)6-10(17)12-9(7-21-3)13(19)22-16(12,8-14)23-15/h10,17,20H,4-8H2,1-3H3/t10-,14+,15+,16-/m0/s1

InChI Key

NUZJLAKIDYZHSP-UGGSBELWSA-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, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Pseudoelephantopus spicatus	JEOL database	Yang, Y. -L., et al, J. Nat. Prod. 70, 1761 (2007)
Pseudolephantopus spicatus	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Germacrane sesquiterpenoid
Sesquiterpenoid
Furopyran
Ketal
2-furanone
Oxane
Pyran
Dihydrofuran
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Ketone
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Aldehyde
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	-0.27	ALOGPS
logP	0.32	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	14.15	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.68 m³·mol⁻¹	ChemAxon
Polarizability	32.78 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23310922

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24179852

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang, Y. -L., et al. (2007). Yang, Y. -L., et al, J. Nat. Prod. 70, 1761 (2007). J. Nat. Prod..

Showing NP-Card for spicatolide F (NP0033333)

MOL for NP0033333 (spicatolide F)

3D MOL for NP0033333 (spicatolide F)

3D SDF for NP0033333 (spicatolide F)

3D-SDF for NP0033333 (spicatolide F)

PDB for NP0033333 (spicatolide F)

3D PDB for NP0033333 (spicatolide F)

SMILES for NP0033333 (spicatolide F)

INCHI for NP0033333 (spicatolide F)

Structure for NP0033333 (spicatolide F)

3D Structure for NP0033333 (spicatolide F)