NP-MRD: Showing NP-Card for methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate (NP0321989)

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Record Information

Version

2.0

Created at

2022-09-12 00:29:41 UTC

Updated at

2022-09-12 00:29:41 UTC

NP-MRD ID

NP0321989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate

Description

Paecilin B belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate is found in Setophoma terrestris. methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate was first documented in 2015 (PMID: 25574154). Based on a literature review very few articles have been published on Paecilin B (PMID: 32276418).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.4961    4.2249   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    2.9826   -0.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257    1.7885   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446    1.8550   -2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    0.4637   -0.5198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8655   -0.1160   -0.2705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5642   -0.3799   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -1.4806   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -1.9254   -2.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   -1.9932    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137   -1.4656    0.3898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6743   -1.4010    1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -0.4411   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.2501   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -2.4567   -1.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -0.5822    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465   -0.9534    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -1.9580   -0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   -0.2799    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    0.7236    2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.0988    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190    0.4435    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    0.7297    0.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    4.0974   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    5.0180   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    4.5009   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    0.5420    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -3.0805    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   -1.4643    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -2.1482   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -2.4131    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.6032    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -1.2521    2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    0.1903   -2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555   -1.1184   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -2.5367   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201   -0.5562    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    1.2974    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    1.8996    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  5  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
 23  5  1  0
 11  6  1  0
 22 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 13 34  1  0
 13 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
  6 27  1  1
 10 28  1  0
 10 29  1  0
 11 30  1  6
 12 31  1  0
 12 32  1  0
 12 33  1  0
M  END


  Mrv1652309122202292D          

 23 25  0  0  0  0            999 V2000
    0.1501    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -0.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -1.7262    0.0000 O   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
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -3.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -3.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -2.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -2.7255    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
    1.4289    0.0000    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   -0.4125    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
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -1.6500    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  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(CC(=O)C2=C(O)C=CC=C2O1)C1OC(=O)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O7/c1-8-6-12(19)22-14(8)16(15(20)21-2)7-10(18)13-9(17)4-3-5-11(13)23-16/h3-5,8,14,17H,6-7H2,1-2H3

> <INCHI_KEY>
QOBIDOOHIOXPIA-UHFFFAOYSA-N

> <FORMULA>
C16H16O7

> <MOLECULAR_WEIGHT>
320.297

> <EXACT_MASS>
320.089602855

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.619721544533384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate

> <JCHEM_LOGP>
1.9725563483333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.892393291662966

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.486560454353219

> <JCHEM_PKA_STRONGEST_BASIC>
-4.988216923121647

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
76.08980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-1-benzopyran-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.280   0.584   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.710  -0.595   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.183  -2.043   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.173  -3.222   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.807  -3.757   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.673  -4.182   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.727  -5.721   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.004  -6.582   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.720  -6.247   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.668  -5.034   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.207  -5.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -3.080   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   13   23                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22    5                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₆O₇

Average Mass

320.2970 Da

Monoisotopic Mass

320.08960 Da

IUPAC Name

methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate

Traditional Name

methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-1-benzopyran-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(CC(=O)C2=C(O)C=CC=C2O1)C1OC(=O)CC1C

InChI Identifier

InChI=1S/C16H16O7/c1-8-6-12(19)22-14(8)16(15(20)21-2)7-10(18)13-9(17)4-3-5-11(13)23-16/h3-5,8,14,17H,6-7H2,1-2H3

InChI Key

QOBIDOOHIOXPIA-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
Setophoma terrestris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Dicarboxylic acid or derivatives
Gamma butyrolactone
Benzenoid
Oxolane
Vinylogous acid
Methyl ester
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	ChemAxon
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	76.09 m³·mol⁻¹	ChemAxon
Polarizability	30.62 Å³	ChemAxon
Number of Rings	3	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

27023610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23582931

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

El-Elimat T, Figueroa M, Raja HA, Graf TN, Swanson SM, Falkinham JO 3rd, Wani MC, Pearce CJ, Oberlies NH: Biosynthetically Distinct Cytotoxic Polyketides from Setophoma terrestris. European J Org Chem. 2015 Jan 1;2015(1):109-121. doi: 10.1002/ejoc.201402984. [PubMed:25574154 ]
Mapook A, Macabeo APG, Thongbai B, Hyde KD, Stadler M: Polyketide-Derived Secondary Metabolites from a Dothideomycetes Fungus, Pseudopalawania siamensis gen. et sp. nov., (Muyocopronales) with Antimicrobial and Cytotoxic Activities. Biomolecules. 2020 Apr 8;10(4). pii: biom10040569. doi: 10.3390/biom10040569. [PubMed:32276418 ]
LOTUS database [Link]

Showing NP-Card for methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate (NP0321989)

MOL for NP0321989 (methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate)

3D MOL for NP0321989 (methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate)

3D SDF for NP0321989 (methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate)

3D-SDF for NP0321989 (methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate)

PDB for NP0321989 (methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate)

3D PDB for NP0321989 (methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate)

SMILES for NP0321989 (methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate)

INCHI for NP0321989 (methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate)

Structure for NP0321989 (methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate)

3D Structure for NP0321989 (methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3h-1-benzopyran-2-carboxylate)