NP-MRD: Showing NP-Card for methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate (NP0303772)

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Record Information

Version

2.0

Created at

2022-09-10 18:24:27 UTC

Updated at

2022-09-10 18:24:27 UTC

NP-MRD ID

NP0303772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate

Description

3'-Demethylfrutescinol isovalerate belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate is found in Argyranthemum frutescens. Based on a literature review very few articles have been published on 3'-Demethylfrutescinol isovalerate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -0.1070    6.7643   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    5.3590   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347    4.2018   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    2.8545   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    1.7191    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    0.2749    0.6373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4104   -0.3158    0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -0.5314    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -0.1253    2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -1.1665    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   -0.2879   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803    0.9744    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -1.0350   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.1584    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    0.7917   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    0.4721   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -0.8382   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -1.7866   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -3.1095   -0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -1.4505    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -2.5492    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014   -2.4508    1.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -3.8667    0.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -4.9606    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157    7.2386   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    7.3555   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    6.7774   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    0.3791    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -1.4301    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -2.1351   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.0322   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    0.7863    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747    1.5906   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    1.5761    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -0.3382   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -1.7537   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605   -1.5986   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    1.8198   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915    1.2416   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130   -1.0816   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   -3.4289   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700   -4.9910    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -4.9455    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -5.8738    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 21 20  1  0
 20 18  2  0
 18 19  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  6  5  1  0
  5  4  3  0
  4  3  1  0
  3  2  3  0
  2  1  1  0
 14 20  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 19 41  1  0
 17 40  1  0
 16 39  1  0
 15 38  1  0
  6 28  1  1
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END


  Mrv1652309102220242D          

 24 24  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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   -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
    1.4289   -0.8250    0.0000 O   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
    2.1434   -2.0625    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    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
    1.4289   -2.4750    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
   -0.7145   -1.2375    0.0000 O   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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(O)C=CC=C1C(OC(=O)CC(C)C)C#CC#CC

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O5/c1-5-6-7-11-16(24-17(21)12-13(2)3)14-9-8-10-15(20)18(14)19(22)23-4/h8-10,13,16,20H,12H2,1-4H3

> <INCHI_KEY>
OPUFXKFPCLDUKM-UHFFFAOYSA-N

> <FORMULA>
C19H20O5

> <MOLECULAR_WEIGHT>
328.364

> <EXACT_MASS>
328.131073744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.552935331556924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate

> <JCHEM_LOGP>
5.027180913666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.545877288692173

> <JCHEM_PKA_STRONGEST_BASIC>
-4.303720478096133

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
91.12269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate

> <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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
3'-Demethylfrutescinol isovaleric acid	Generator

Chemical Formula

C₁₉H₂₀O₅

Average Mass

328.3640 Da

Monoisotopic Mass

328.13107 Da

IUPAC Name

methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate

Traditional Name

methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(O)C=CC=C1C(OC(=O)CC(C)C)C#CC#CC

InChI Identifier

InChI=1S/C19H20O5/c1-5-6-7-11-16(24-17(21)12-13(2)3)14-9-8-10-15(20)18(14)19(22)23-4/h8-10,13,16,20H,12H2,1-4H3

InChI Key

OPUFXKFPCLDUKM-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
Chrysanthemum frutescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

o-Hydroxybenzoic acid esters

Alternative Parents

Substituents

O-hydroxybenzoic acid ester
Benzyloxycarbonyl
Salicylic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Vinylogous acid
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
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	5.03	ChemAxon
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	91.12 m³·mol⁻¹	ChemAxon
Polarizability	35.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

8421419

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10245932

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate (NP0303772)

MOL for NP0303772 (methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate)

3D MOL for NP0303772 (methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate)

3D SDF for NP0303772 (methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate)

3D-SDF for NP0303772 (methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate)

PDB for NP0303772 (methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate)

3D PDB for NP0303772 (methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate)

SMILES for NP0303772 (methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate)

INCHI for NP0303772 (methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate)

Structure for NP0303772 (methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate)

3D Structure for NP0303772 (methyl 2-hydroxy-6-{1-[(3-methylbutanoyl)oxy]hexa-2,4-diyn-1-yl}benzoate)