NP-MRD: Showing NP-Card for Cavipetin A (NP0045896)

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Record Information

Version

2.0

Created at

2022-03-17 19:45:01 UTC

Updated at

2022-03-17 19:45:01 UTC

NP-MRD ID

NP0045896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cavipetin A

Description

Cavipetin A belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Cavipetin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Cavipetin A has been detected, but not quantified in, mushrooms. Cavipetin A is found in Boletinus cavipes and Suillus cavipes. This could make cavipetin a a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241216372D          

 38 37  0  0  0  0            999 V2000
   -6.0764    0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3615   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7911    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7911    1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6534    0.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385   -1.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913   -1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2224   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9386    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6534   -0.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9386    1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  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  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  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  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END


  Mrv0541 02241216372D          

 38 37  0  0  0  0            999 V2000
   -6.0764    0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3615   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7911    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7911    1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6534    0.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385   -1.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913   -1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2224   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9386    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6534   -0.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9386    1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  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  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  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  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0045896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)C(\C)=C\C(O)=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O8/c1-21(12-8-14-23(3)16-17-37-29(35)25(5)18-27(31)32)10-7-11-22(2)13-9-15-24(4)20-38-30(36)26(6)19-28(33)34/h11-12,15-16,18-19H,7-10,13-14,17,20H2,1-6H3,(H,31,32)(H,33,34)/b21-12+,22-11+,23-16+,24-15+,25-18+,26-19+

> <INCHI_KEY>
GUDPQPGYABLCEA-OWQAWYIFSA-N

> <FORMULA>
C30H42O8

> <MOLECULAR_WEIGHT>
530.6497

> <EXACT_MASS>
530.28796832

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
60.304979070745404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
7.045921921333336

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.972934735819993

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3708747445154494

> <JCHEM_PKA_STRONGEST_BASIC>
-6.59614219237194

> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002

> <JCHEM_REFRACTIVITY>
151.50580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0     -11.343   0.387   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.008  -0.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.674   0.387   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.339  -0.382   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.005   0.387   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.670  -0.382   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.336   0.387   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.002  -0.382   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.667   0.387   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.667  -0.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.001   0.387   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.336  -0.382   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.670   0.387   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.005  -0.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.339   0.387   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.674  -0.382   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.008   0.387   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.342  -0.382   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.674   1.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.336   1.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.001   1.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.339   1.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.677   0.387   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.014  -0.382   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.677   1.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.348   0.387   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.685  -0.382   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.020   0.402   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.685  -1.914   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.014  -1.914   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.677  -0.382   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.014   0.387   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -12.677  -1.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -15.348  -0.382   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.685   0.387   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -18.020  -0.397   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -16.685   1.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -14.014   1.930   0.000  0.00  0.00           C+0
CONECT    1    2   31                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   23                                                       
CONECT   19    3                                                            
CONECT   20    7                                                            
CONECT   21   11                                                            
CONECT   22   15                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23   26   30                                                  
CONECT   25   23                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24                                                            
CONECT   31    1   32   33                                                  
CONECT   32   31   34   38                                                  
CONECT   33   31                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

View in JSmol

Synonyms

Value	Source
(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoate	Generator

Chemical Formula

C₃₀H₄₂O₈

Average Mass

530.6497 Da

Monoisotopic Mass

530.28797 Da

IUPAC Name

(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid

Traditional Name

(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid

CAS Registry Number

128530-02-9

SMILES

C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)C(\C)=C\C(O)=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O

InChI Identifier

InChI=1S/C30H42O8/c1-21(12-8-14-23(3)16-17-37-29(35)25(5)18-27(31)32)10-7-11-22(2)13-9-15-24(4)20-38-30(36)26(6)19-28(33)34/h11-12,15-16,18-19H,7-10,13-14,17,20H2,1-6H3,(H,31,32)(H,33,34)/b21-12+,22-11+,23-16+,24-15+,25-18+,26-19+

InChI Key

GUDPQPGYABLCEA-OWQAWYIFSA-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
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Boletinus cavipes	-	KNApSAcK
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Suillus cavipes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	6.08	ALOGPS
logP	7.05	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	151.51 m³·mol⁻¹	ChemAxon
Polarizability	60.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030363

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002209

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

14527061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cavipetin A (NP0045896)

MOL for NP0045896 (Cavipetin A)

3D MOL for NP0045896 (Cavipetin A)

3D SDF for NP0045896 (Cavipetin A)

3D-SDF for NP0045896 (Cavipetin A)

PDB for NP0045896 (Cavipetin A)

3D PDB for NP0045896 (Cavipetin A)

SMILES for NP0045896 (Cavipetin A)

INCHI for NP0045896 (Cavipetin A)

Structure for NP0045896 (Cavipetin A)

3D Structure for NP0045896 (Cavipetin A)