NP-MRD: Showing NP-Card for methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate (NP0291112)

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Record Information

Version

1.0

Created at

2022-09-09 22:05:05 UTC

Updated at

2022-09-09 22:05:05 UTC

NP-MRD ID

NP0291112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate

Description

Parmoether A belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. It was first documented in 2022 (PMID: 36109246). Based on a literature review a significant number of articles have been published on Parmoether A (PMID: 36087713) (PMID: 36083970) (PMID: 36091400) (PMID: 36088383).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200052D          

 39 41  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   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
   -2.8579   -4.1250    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
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  9 10  1  0  0  0  0
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 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 34  2  0  0  0  0
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 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102200052D          

 39 41  0  0  0  0            999 V2000
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 32  2  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(C)C=C(O)C(C=O)=C1OC1=C(O)C(CC2=C(O)C(C)=C(O)C(C(=O)OC)=C2C)=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O11/c1-11-7-19(31)17(10-29)26(20(11)27(35)37-5)39-25-12(2)8-18(30)16(24(25)34)9-15-13(3)21(28(36)38-6)23(33)14(4)22(15)32/h7-8,10,30-34H,9H2,1-6H3

> <INCHI_KEY>
XNXRBYUWICQRDS-UHFFFAOYSA-N

> <FORMULA>
C28H28O11

> <MOLECULAR_WEIGHT>
540.521

> <EXACT_MASS>
540.163161722

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.2334454391681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate

> <JCHEM_LOGP>
7.120642247666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.071114359254413

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.239570688821024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7949632168212823

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998

> <JCHEM_REFRACTIVITY>
142.73989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate

> <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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.763 -15.876   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.096 -11.256   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.334  -6.930   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   38                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   32                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   16   10   33                                                  
CONECT   33   32                                                            
CONECT   34    8   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    5   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₈O₁₁

Average Mass

540.5210 Da

Monoisotopic Mass

540.16316 Da

IUPAC Name

methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate

Traditional Name

methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C=C(O)C(C=O)=C1OC1=C(O)C(CC2=C(O)C(C)=C(O)C(C(=O)OC)=C2C)=C(O)C=C1C

InChI Identifier

InChI=1S/C28H28O11/c1-11-7-19(31)17(10-29)26(20(11)27(35)37-5)39-25-12(2)8-18(30)16(24(25)34)9-15-13(3)21(28(36)38-6)23(33)14(4)22(15)32/h7-8,10,30-34H,9H2,1-6H3

InChI Key

XNXRBYUWICQRDS-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylether
Diphenylmethane
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
Salicylic acid or derivatives
Benzoate ester
P-xylenol
Xylenol
Hydroxybenzaldehyde
Benzoic acid or derivatives
Phenoxy compound
P-xylene
Xylene
Resorcinol
Phenol ether
O-cresol
M-cresol
Benzoyl
Benzaldehyde
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Toluene
Phenol
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	7.12	ChemAxon
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	142.74 m³·mol⁻¹	ChemAxon
Polarizability	53.23 Å³	ChemAxon
Number of Rings	3	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

78435962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132553226

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

O'Byrne LJ, Bodunde EO, Maher GM, Khashan AS, Greene RM, Browne JP, Mccarthy FP: Patient reported outcome measures evaluating postpartum maternal health and wellbeing: a systematic review and evaluation of measurement properties. Am J Obstet Gynecol MFM. 2022 Sep 7:100743. doi: 10.1016/j.ajogmf.2022.100743. [PubMed:36087713 ]
Panchal N, Desai C, Ghosal R: Fecal glucocorticoid metabolite levels in captive Indian leopards (Panthera pardus fusca) housed under three different enrichment regimes. PLoS One. 2022 Sep 9;17(9):e0261796. doi: 10.1371/journal.pone.0261796. eCollection 2022. [PubMed:36083970 ]
Yuksel S, Bonus M, Schwabe T, Pfleger C, Zimmer T, Enke U, Sass I, Gohlke H, Benndorf K, Kusch J: Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts. Front Physiol. 2022 Aug 25;13:895324. doi: 10.3389/fphys.2022.895324. eCollection 2022. [PubMed:36091400 ]
Peter A, Balogh A, Csanadi Z, Danko K, Griger Z: Subclinical systolic and diastolic myocardial dysfunction in polyphasic polymyositis/dermatomyositis: a 2-year longitudinal study. Arthritis Res Ther. 2022 Sep 10;24(1):219. doi: 10.1186/s13075-022-02906-7. [PubMed:36088383 ]
Dagdigian PJ: Theoretical investigation of rotationally inelastic collisions of OH(X(2)Pi) with hydrogen atoms. J Chem Phys. 2022 Sep 14;157(10):104305. doi: 10.1063/5.0110724. [PubMed:36109246 ]
LOTUS database [Link]

Showing NP-Card for methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate (NP0291112)

MOL for NP0291112 (methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate)

3D MOL for NP0291112 (methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate)

3D SDF for NP0291112 (methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate)

3D-SDF for NP0291112 (methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate)

PDB for NP0291112 (methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate)

3D PDB for NP0291112 (methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate)

SMILES for NP0291112 (methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate)

INCHI for NP0291112 (methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate)

Structure for NP0291112 (methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate)

3D Structure for NP0291112 (methyl 3-({3-[2-formyl-3-hydroxy-6-(methoxycarbonyl)-5-methylphenoxy]-2,6-dihydroxy-4-methylphenyl}methyl)-4,6-dihydroxy-2,5-dimethylbenzoate)