NP-MRD: Showing NP-Card for (1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate (NP0198283)

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Record Information

Version

2.0

Created at

2022-09-04 16:42:13 UTC

Updated at

2022-09-04 16:42:13 UTC

NP-MRD ID

NP0198283

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate

Description

Phomaligol A belongs to the class of organic compounds known as m-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 3-position, respectively. (1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate is found in Leptosphaeria maculans. (1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate was first documented in 2003 (PMID: 12934644). Based on a literature review a small amount of articles have been published on Phomaligol A (PMID: 21881265) (PMID: 33513937) (PMID: 29376405).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.1031    0.4921    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -0.4172    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.3845    0.7594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2610    1.1558   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -0.6102    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -1.8454    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -0.1501   -0.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.9125   -0.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0128   -1.7738   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -1.7510    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -2.5951    0.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -1.6336    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -0.4962    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -0.4194    0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    0.6304    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    0.6327   -0.2334 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7887    1.2887    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    1.6016   -0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    0.0898   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    0.3963   -2.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007   -0.1319    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069    1.2094    2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    1.1126    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -0.9863    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -1.1123    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948    1.0876    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689    2.2353   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    0.7705   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    1.0660   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -1.5154   -2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -1.7008   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -2.8542   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -2.4622    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    0.7030   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693    0.4522    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    1.5898    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    0.5876    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    1.6068    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    2.1583    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    2.1166   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  6
 16 19  1  0
 19 20  2  0
 19  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  1
  4 27  1  0
  4 28  1  0
  4 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
M  END


  Mrv1652309042218422D          

 20 20  0  0  1  0            999 V2000
   -0.1501   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -2.7880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8953   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -4.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111   -4.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -4.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2380   -4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -4.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.7065    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0198283

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)O[C@]1(C)C(=O)C=C(OC)[C@@](C)(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O6/c1-6-8(2)11(16)20-14(4)9(15)7-10(19-5)13(3,18)12(14)17/h7-8,18H,6H2,1-5H3/t8?,13-,14-/m1/s1

> <INCHI_KEY>
DWJRXSZPSOQYDZ-HQOPCJQPSA-N

> <FORMULA>
C14H20O6

> <MOLECULAR_WEIGHT>
284.308

> <EXACT_MASS>
284.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.51663958600705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5R)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate

> <JCHEM_LOGP>
1.825145934666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.917461288272275

> <JCHEM_PKA_STRONGEST_BASIC>
-4.147102432509706

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
71.7343

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.280  -3.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.053  -2.894   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.387  -3.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.387  -5.204   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.721  -2.894   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.721  -1.354   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.054  -3.664   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.054  -5.204   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.538  -4.937   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.571  -4.937   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.098  -3.490   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.561  -6.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.034  -7.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.024  -8.743   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.541  -8.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.518  -7.831   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.044  -9.278   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.184  -8.601   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.528  -6.651   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.011  -6.919   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   19                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16    8   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀O₆

Average Mass

284.3080 Da

Monoisotopic Mass

284.12599 Da

IUPAC Name

(1R,5R)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate

Traditional Name

(1R,5R)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)O[C@]1(C)C(=O)C=C(OC)[C@@](C)(O)C1=O

InChI Identifier

InChI=1S/C14H20O6/c1-6-8(2)11(16)20-14(4)9(15)7-10(19-5)13(3,18)12(14)17/h7-8,18H,6H2,1-5H3/t8?,13-,14-/m1/s1

InChI Key

DWJRXSZPSOQYDZ-HQOPCJQPSA-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
Leptosphaeria maculans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 3-position, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

M-benzoquinones

Alternative Parents

Substituents

M-benzoquinone
Cyclohexenone
Alpha-acyloxy ketone
Fatty acid ester
Acyloin
Cyclitol or derivatives
Fatty acyl
Vinylogous ester
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	1.83	ChemAxon
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.73 m³·mol⁻¹	ChemAxon
Polarizability	28.52 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10318537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15265874

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li X, Jeong JH, Lee KT, Rho JR, Choi HD, Kang JS, Son BW: Gamma-pyrone derivatives, kojic acid methyl ethers from a marine-derived fungus Alternaria [correction of Altenaria] sp. Arch Pharm Res. 2003 Jul;26(7):532-4. doi: 10.1007/BF02976876. [PubMed:12934644 ]
Yang G, Sandjo L, Yun K, Leutou AS, Kim GD, Choi HD, Kang JS, Hong J, Son BW: Flavusides A and B, antibacterial cerebrosides from the marine-derived fungus Aspergillus flavus. Chem Pharm Bull (Tokyo). 2011;59(9):1174-7. doi: 10.1248/cpb.59.1174. [PubMed:21881265 ]
Choi BK, Cho DY, Choi DK, Trinh PTH, Shin HJ: Two New Phomaligols from the Marine-Derived Fungus Aspergillus flocculosus and Their Anti-Neuroinflammatory Activity in BV-2 Microglial Cells. Mar Drugs. 2021 Jan 27;19(2):65. doi: 10.3390/md19020065. [PubMed:33513937 ]
Chunyu WX, Zhao JY, Ding ZG, Han XL, Wang YX, Ding JH, Wang F, Li MG, Wen ML: A new cyclohexenone from the tin mine tailings-derived fungus Aspergillus flavus YIM DT 10012. Nat Prod Res. 2019 Jan;33(1):113-116. doi: 10.1080/14786419.2018.1431636. Epub 2018 Jan 29. [PubMed:29376405 ]
LOTUS database [Link]

Showing NP-Card for (1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate (NP0198283)

MOL for NP0198283 ((1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate)

3D MOL for NP0198283 ((1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate)

3D SDF for NP0198283 ((1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate)

3D-SDF for NP0198283 ((1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate)

PDB for NP0198283 ((1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate)

3D PDB for NP0198283 ((1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate)

SMILES for NP0198283 ((1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate)

INCHI for NP0198283 ((1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate)

Structure for NP0198283 ((1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate)

3D Structure for NP0198283 ((1r,5r)-5-hydroxy-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl 2-methylbutanoate)