NP-MRD: Showing NP-Card for 2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one (NP0151413)

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Record Information

Version

2.0

Created at

2022-09-02 07:43:18 UTC

Updated at

2022-09-02 07:43:18 UTC

NP-MRD ID

NP0151413

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one

Description

Portuloside A belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Portuloside A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Portuloside A has been detected, but not quantified in, green vegetables. 2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one is found in Portulaca oleracea. This could make portuloside a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
   -0.7046    3.2411   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610    2.5472   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    1.2827   -0.9626 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0315    0.5739   -2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    1.7244   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569    0.7732    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544   -0.0349   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518    0.0587   -1.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081   -1.0818    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -1.8453   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -1.2798    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    0.5935   -0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680    0.1604   -0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5373    0.7612   -0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.3939    0.9719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3079    1.0018    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    0.5240    0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -1.0791    1.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0389   -1.6808    0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -1.7140    0.7771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7491   -3.0936    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -1.3403   -0.6897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6883   -2.0897   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    2.8977    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    4.1402   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    2.9006   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.4588   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    1.1599   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    0.6362   -2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767    2.3425    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    2.5227   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.0418    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    1.3329    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456   -1.7096   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -2.6247    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -2.2041    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -1.4272    2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -0.4162    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    0.4268   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    0.8124    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047    0.7496    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    2.1053    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508    0.7808   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164   -1.2361    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -1.9405    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -1.2885    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -3.4537    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246   -1.4922   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -2.9944   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0
  9 10  2  3
  9  7  1  0
  7  8  2  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  3  2  1  0
  2  1  2  3
 22 13  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 10 34  1  0
 10 35  1  0
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
 13 39  1  6
 15 40  1  1
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  1
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
M  END


  Mrv0541 05061305552D          

 23 23  0  0  0  0            999 V2000
   -1.2375   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0151413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C(=O)CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7/c1-5-16(4,7-6-10(18)9(2)3)23-15-14(21)13(20)12(19)11(8-17)22-15/h5,11-15,17,19-21H,1-2,6-8H2,3-4H3

> <INCHI_KEY>
NERFSSPHKJBXKV-UHFFFAOYSA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.3734

> <EXACT_MASS>
330.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34716001128053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
0.26730711599999885

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199732652373513

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209645351607195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810838521380454

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
82.2406

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.310  -1.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -4.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   16                                                            
CONECT    5    1   16                                                       
CONECT    6    7   10                                                       
CONECT    7    6   16                                                       
CONECT    8   11   17                                                       
CONECT    9    2    3   10                                                  
CONECT   10    6    9   18                                                  
CONECT   11    8   12   22                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   22   23                                                  
CONECT   16    4    5    7   23                                             
CONECT   17    8                                                            
CONECT   18   10                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   11   15                                                       
CONECT   23   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆O₇

Average Mass

330.3734 Da

Monoisotopic Mass

330.16785 Da

IUPAC Name

2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one

Traditional Name

2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one

CAS Registry Number

Not Available

SMILES

CC(=C)C(=O)CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C

InChI Identifier

InChI=1S/C16H26O7/c1-5-16(4,7-6-10(18)9(2)3)23-15-14(21)13(20)12(19)11(8-17)22-15/h5,11-15,17,19-21H,1-2,6-8H2,3-4H3

InChI Key

NERFSSPHKJBXKV-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
Portulaca oleracea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Alpha-branched alpha,beta-unsaturated-ketone
Oxane
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.25	ALOGPS
logP	0.27	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	82.24 m³·mol⁻¹	ChemAxon
Polarizability	34.35 Å³	ChemAxon
Number of Rings	1	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

HMDB0031382

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003449

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

73814991

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one (NP0151413)

MOL for NP0151413 (2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one)

3D MOL for NP0151413 (2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one)

3D SDF for NP0151413 (2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one)

3D-SDF for NP0151413 (2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one)

PDB for NP0151413 (2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one)

3D PDB for NP0151413 (2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one)

SMILES for NP0151413 (2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one)

INCHI for NP0151413 (2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one)

Structure for NP0151413 (2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one)

3D Structure for NP0151413 (2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one)