NP-MRD: Showing NP-Card for 6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one (NP0165115)

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Record Information

Version

2.0

Created at

2022-09-03 00:08:44 UTC

Updated at

2022-09-03 00:08:44 UTC

NP-MRD ID

NP0165115

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one

Description

Helipyrone belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Helipyrone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Helipyrone has been detected, but not quantified in, herbs and spices and tea. 6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one is found in Anaphalis sinica, Helichrysum arenarium, Helichrysum italicum and Helichrysum stoechas. This could make helipyrone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    4.9227   -0.9340   -1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    0.1371   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    0.5222   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    1.6339   -0.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    2.0072    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    3.0619   -0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    1.2833    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    1.7292    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    1.0763    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.2001   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -0.1424   -0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.3442   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -1.2881   -1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633    0.0561   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703   -0.4687   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5013    0.2291   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.8987    0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    1.4042    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    2.1960    2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    0.1103    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -0.6230    2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -0.2336    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -1.4675    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -1.7992   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5828   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -1.2372   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    1.0842   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128   -0.1255    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    1.5628    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    2.8436    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.7728   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -1.8740   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -2.0192   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -0.7712   -2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418   -1.5578   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683   -0.2583    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    0.1927   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6365    1.3217   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4331   -0.1976   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -1.4591    2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -2.0146    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -1.2174    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -2.1625    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 22  2  0
 22 23  1  0
 22 20  1  0
 20 21  1  0
 20  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  3  1  0
 18  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 21 40  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
M  END


  Mrv0541 05061305282D          

 23 24  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    5.0013   -0.4125    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165115

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)C(O)=C(CC2=C(O)C(C)=C(CC)OC2=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O6/c1-5-12-8(3)14(18)10(16(20)22-12)7-11-15(19)9(4)13(6-2)23-17(11)21/h18-19H,5-7H2,1-4H3

> <INCHI_KEY>
BYRZLWJKTOLLBX-UHFFFAOYSA-N

> <FORMULA>
C17H20O6

> <MOLECULAR_WEIGHT>
320.3371

> <EXACT_MASS>
320.125988372

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.79451358641122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxo-2H-pyran-3-yl)methyl]-4-hydroxy-5-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
-1.018652601842164

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.796756437364051

> <JCHEM_PKA_STRONGEST_ACIDIC>
-10.799153424354976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6773788588283263

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
87.53679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-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       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.833   4.565   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    1   12                                                       
CONECT    6    2   13                                                       
CONECT    7   10   11                                                       
CONECT    8    3   12   14                                                  
CONECT    9    4   13   15                                                  
CONECT   10    7   14   16                                                  
CONECT   11    7   15   17                                                  
CONECT   12    5    8   22                                                  
CONECT   13    6    9   23                                                  
CONECT   14    8   10   18                                                  
CONECT   15    9   11   19                                                  
CONECT   16   10   20   22                                                  
CONECT   17   11   21   23                                                  
CONECT   18   14                                                            
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   12   16                                                       
CONECT   23   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
1-(2,2-Dimethoxyethoxy)-4-methyl-benzene	HMDB
3,3'-Methylenebis[6-ethyl-4-hydroxy-5-methyl-2H-pyran-2-one], 9ci	HMDB
4-(2,2-Dimethoxyethoxy)toluene	HMDB
Acetaldehyde, p-tolyloxy-, dimethylacetal	HMDB
Helipyrone a	HMDB
p-(2,2-Dimethoxyethoxy)toluene	HMDB
p-Methylphenoxyacetaldehyde dimethyl acetal	HMDB

Chemical Formula

C₁₇H₂₀O₆

Average Mass

320.3371 Da

Monoisotopic Mass

320.12599 Da

IUPAC Name

6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxo-2H-pyran-3-yl)methyl]-4-hydroxy-5-methyl-2H-pyran-2-one

Traditional Name

6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C(O)=C(CC2=C(O)C(C)=C(CC)OC2=O)C(=O)O1

InChI Identifier

InChI=1S/C17H20O6/c1-5-12-8(3)14(18)10(16(20)22-12)7-11-15(19)9(4)13(6-2)23-17(11)21/h18-19H,5-7H2,1-4H3

InChI Key

BYRZLWJKTOLLBX-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
Anaphalis sinica	LOTUS Database	35616633
Helichrysum arenarium	LOTUS Database	35616633
Helichrysum italicum	LOTUS Database	35616633
Helichrysum stoechas	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Heteroaromatic compound
Vinylogous acid
Lactone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	1.97	ALOGPS
logP	-1	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	87.54 m³·mol⁻¹	ChemAxon
Polarizability	32.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030742

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002670

KNApSAcK ID

Not Available

Chemspider ID

23281708

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54709865

PDB ID

Not Available

ChEBI ID

475114

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one (NP0165115)

MOL for NP0165115 (6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one)

3D MOL for NP0165115 (6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one)

3D SDF for NP0165115 (6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one)

3D-SDF for NP0165115 (6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one)

PDB for NP0165115 (6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one)

3D PDB for NP0165115 (6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one)

SMILES for NP0165115 (6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one)

INCHI for NP0165115 (6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one)

Structure for NP0165115 (6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one)

3D Structure for NP0165115 (6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one)