NP-MRD: Showing NP-Card for {9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate (NP0302582)

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Record Information

Version

2.0

Created at

2022-09-10 16:16:03 UTC

Updated at

2022-09-10 16:16:04 UTC

NP-MRD ID

NP0302582

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate

Description

{9-Hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]Dodecan-7-yl}methyl octadec-9-enoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. {9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate is found in Lactarius atlanticus. Based on a literature review very few articles have been published on {9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]Dodecan-7-yl}methyl octadec-9-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102218162D          

 38 41  0  0  0  0            999 V2000
    1.7901    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3638   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5072   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4592   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3322   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5871   -6.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4717   -7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3677   -7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2523   -6.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6867   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 36 92  1  0
M  END


  Mrv1652309102218162D          

 38 41  0  0  0  0            999 V2000
    1.7901    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2191   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9336   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4592   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7447   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3281   -5.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5871   -6.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4717   -7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3677   -7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2523   -6.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6867   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0302582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC12OC11CCC1(C)C1CC(C)(C)CC1(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)37-25-32-28(35)31(36)24-29(2,3)23-26(31)30(4)21-22-33(30,32)38-32/h12-13,26,36H,5-11,14-25H2,1-4H3

> <INCHI_KEY>
NKIWJNBJTMMKSE-UHFFFAOYSA-N

> <FORMULA>
C33H54O5

> <MOLECULAR_WEIGHT>
530.79

> <EXACT_MASS>
530.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.55148790414256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0^{2,5}.0^{5,7}]dodecan-7-yl}methyl octadec-9-enoate

> <JCHEM_LOGP>
8.748367476666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.717698713297757

> <JCHEM_PKA_STRONGEST_BASIC>
-3.79707858280356

> <JCHEM_POLAR_SURFACE_AREA>
76.13

> <JCHEM_REFRACTIVITY>
151.80930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0^{2,5}.0^{5,7}]dodecan-7-yl}methyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       3.342   3.342   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.342   1.802   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.675   1.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.675  -0.508   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.009  -1.278   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.009  -2.818   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.343  -3.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.343  -5.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.676  -7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.010  -8.208   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.344  -7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.677  -8.208   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.011  -7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.345  -8.208   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.678  -7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.012  -8.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.346  -7.438   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.346  -5.898   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      20.679  -8.208   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.013  -7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.347  -8.208   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.117  -6.875   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      24.887  -8.208   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.220  -7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.990  -8.772   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.657  -9.542   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.746 -10.631   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.887 -10.876   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.363 -12.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.117 -13.246   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.147 -14.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.086 -14.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.871 -12.340   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.347 -10.876   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.815 -11.037   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.577  -9.542   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.037  -9.542   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
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                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   37                                             
CONECT   23   22   24                                                       
CONECT   24   23   22   25   27                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   24   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   29   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   22   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
{9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0,.0,]dodecan-7-yl}methyl octadec-9-enoic acid	Generator

Chemical Formula

C₃₃H₅₄O₅

Average Mass

530.7900 Da

Monoisotopic Mass

530.39712 Da

IUPAC Name

{9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0^{2,5}.0^{5,7}]dodecan-7-yl}methyl octadec-9-enoate

Traditional Name

{9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0^{2,5}.0^{5,7}]dodecan-7-yl}methyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC12OC11CCC1(C)C1CC(C)(C)CC1(O)C2=O

InChI Identifier

InChI=1S/C33H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)37-25-32-28(35)31(36)24-29(2,3)23-26(31)30(4)21-22-33(30,32)38-32/h12-13,26,36H,5-11,14-25H2,1-4H3

InChI Key

NKIWJNBJTMMKSE-UHFFFAOYSA-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, 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
Lactarius atlanticus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Glycidol ester
Fatty acid ester
Oxepane
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	8.75	ChemAxon
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	151.81 m³·mol⁻¹	ChemAxon
Polarizability	65.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85407380

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate (NP0302582)

MOL for NP0302582 ({9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate)

3D MOL for NP0302582 ({9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate)

3D SDF for NP0302582 ({9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate)

3D-SDF for NP0302582 ({9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate)

PDB for NP0302582 ({9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate)

3D PDB for NP0302582 ({9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate)

SMILES for NP0302582 ({9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate)

INCHI for NP0302582 ({9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate)

Structure for NP0302582 ({9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate)

3D Structure for NP0302582 ({9-hydroxy-2,11,11-trimethyl-8-oxo-6-oxatetracyclo[7.3.0.0²,⁵.0⁵,⁷]dodecan-7-yl}methyl octadec-9-enoate)