NP-MRD: Showing NP-Card for Peridinin 5,8-furanoxide (NP0065950)

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Record Information

Version

2.0

Created at

2022-04-28 10:07:39 UTC

Updated at

2022-04-28 10:07:39 UTC

NP-MRD ID

NP0065950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Peridinin 5,8-furanoxide

Description

3-[(2R)-4,4,7aalpha-Trimethyl-6alpha-hydroxy-2,4,5,6,7,7a-hexahydrobenzofuran-2beta-yl]-5-[(1Z,2E,4E,6E,8E)-11-[(2R)-2alpha-hydroxy-4beta-acetoxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethyl-2,4,6,8,10-undecapentenylidene]-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Peridinin 5,8-furanoxide is found in Clavularia viridis and Corbicula japonica . Based on a literature review very few articles have been published on 3-[(2R)-4,4,7aalpha-Trimethyl-6alpha-hydroxy-2,4,5,6,7,7a-hexahydrobenzofuran-2beta-yl]-5-[(1Z,2E,4E,6E,8E)-11-[(2R)-2alpha-hydroxy-4beta-acetoxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethyl-2,4,6,8,10-undecapentenylidene]-2,5-dihydrofuran-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212072D          

 46 49  0  0  1  0            999 V2000
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4407   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5417    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4678    3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0251    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  6 31  1  0  0  0  0
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  1 43  1  0  0  0  0
 39 44  1  6  0  0  0
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 37 46  1  0  0  0  0
M  END

     RDKit          3D

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 44 92  1  0
 44 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
M  END


  Mrv1652304282212072D          

 46 49  0  0  1  0            999 V2000
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3816    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4678    3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215    3.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3077    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3940    5.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1477    5.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2339    6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664    6.6463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8128    6.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265    5.4902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9035    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    4.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6527    7.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852    7.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715    8.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316    7.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5093    4.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9646    5.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8371   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 19 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 13 30  1  0  0  0  0
  6 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
  1 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  1 43  1  0  0  0  0
 39 44  1  6  0  0  0
 37 45  1  0  0  0  0
 37 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(=C2)[C@@H]2O[C@]3(C)C[C@@H](O)CC(C)(C)C3=C2)[C@](C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O7/c1-25(16-17-33-37(6,7)23-30(44-27(3)40)24-38(33,8)43)14-12-10-11-13-15-26(2)18-29-19-31(35(42)45-29)32-20-34-36(4,5)21-28(41)22-39(34,9)46-32/h10-16,18-20,28,30,32,41,43H,21-24H2,1-9H3/b12-10+,13-11+,25-14+,26-15+,29-18-/t17?,28-,30-,32+,38+,39+/m0/s1

> <INCHI_KEY>
KQQRQKINDGGYIE-PENWSZIMSA-N

> <FORMULA>
C39H50O7

> <MOLECULAR_WEIGHT>
630.822

> <EXACT_MASS>
630.35565395

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.45380089566024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R)-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2,5-dihydrofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl acetate

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
4.97976081333333

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.138993388732494

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.034651398758594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7423935259507743

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
188.57410000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R)-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.225  -2.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.689  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.935  -2.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.342  -2.352   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.503  -0.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.910  -0.194   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.071   1.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.478   1.964   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.639   3.496   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.046   4.122   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.207   5.654   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.613   6.280   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.774   7.812   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.935   9.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.342   9.970   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.503  11.501   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.257  12.406   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.851  11.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.690  10.248   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.153  10.356   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.741   9.035   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -12.418  13.938   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -11.172  14.843   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -11.333  16.375   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.766  14.217   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.017   8.585   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.867   9.755   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.961   6.559   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.588  -3.257   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.689  -0.533   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.225  -0.057   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.749   1.408   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.429  -3.604   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.201   1.597   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.647   1.597   0.000  0.00  0.00           C+0
CONECT    1    2   35   43                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   28   29                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   17                                                            
CONECT   29   17                                                            
CONECT   30   13                                                            
CONECT   31    6                                                            
CONECT   32    4   33                                                       
CONECT   33   32    2   34                                                  
CONECT   34   33                                                            
CONECT   35    1   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   45   46                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36   42   43                                             
CONECT   42   41                                                            
CONECT   43   41    1                                                       
CONECT   44   39                                                            
CONECT   45   37                                                            
CONECT   46   37                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
3-[(2R)-4,4,7Aalpha-trimethyl-6a-hydroxy-2,4,5,6,7,7a-hexahydrobenzofuran-2b-yl]-5-[(1Z,2E,4E,6E,8E)-11-[(2R)-2a-hydroxy-4b-acetoxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethyl-2,4,6,8,10-undecapentenylidene]-2,5-dihydrofuran-2-one	Generator
3-[(2R)-4,4,7Aalpha-trimethyl-6α-hydroxy-2,4,5,6,7,7a-hexahydrobenzofuran-2β-yl]-5-[(1Z,2E,4E,6E,8E)-11-[(2R)-2α-hydroxy-4β-acetoxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethyl-2,4,6,8,10-undecapentenylidene]-2,5-dihydrofuran-2-one	Generator

Chemical Formula

C₃₉H₅₀O₇

Average Mass

630.8220 Da

Monoisotopic Mass

630.35565 Da

IUPAC Name

(1S,3R)-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2,5-dihydrofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl acetate

Traditional Name

(1S,3R)-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(=C2)[C@@H]2O[C@]3(C)C[C@@H](O)CC(C)(C)C3=C2)[C@](C)(O)C1

InChI Identifier

InChI=1S/C39H50O7/c1-25(16-17-33-37(6,7)23-30(44-27(3)40)24-38(33,8)43)14-12-10-11-13-15-26(2)18-29-19-31(35(42)45-29)32-20-34-36(4,5)21-28(41)22-39(34,9)46-32/h10-16,18-20,28,30,32,41,43H,21-24H2,1-9H3/b12-10+,13-11+,25-14+,26-15+,29-18-/t17?,28-,30-,32+,38+,39+/m0/s1

InChI Key

KQQRQKINDGGYIE-PENWSZIMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Clavularia viridis	LOTUS Database	35616633
Corbicula japonica	Plant	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
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Benzofuran
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Enol ester
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
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	6.93	ALOGPS
logP	4.98	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	188.57 m³·mol⁻¹	ChemAxon
Polarizability	73.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

34981655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21777322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Peridinin 5,8-furanoxide (NP0065950)

MOL for NP0065950 (Peridinin 5,8-furanoxide)

3D MOL for NP0065950 (Peridinin 5,8-furanoxide)

3D SDF for NP0065950 (Peridinin 5,8-furanoxide)

3D-SDF for NP0065950 (Peridinin 5,8-furanoxide)

PDB for NP0065950 (Peridinin 5,8-furanoxide)

3D PDB for NP0065950 (Peridinin 5,8-furanoxide)

SMILES for NP0065950 (Peridinin 5,8-furanoxide)

INCHI for NP0065950 (Peridinin 5,8-furanoxide)

Structure for NP0065950 (Peridinin 5,8-furanoxide)

3D Structure for NP0065950 (Peridinin 5,8-furanoxide)