NP-MRD: Showing NP-Card for methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate (NP0327780)

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Record Information

Version

1.0

Created at

2022-09-12 10:40:23 UTC

Updated at

2022-09-12 10:40:23 UTC

NP-MRD ID

NP0327780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate

Description

Methyl (2R,3E)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-3-enoate belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate is found in Phebalium clavatum. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on methyl (2R,3E)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-3-enoate (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.7897   -0.9678    2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -0.5041    0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644    0.7492    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    1.5394    0.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    1.1482   -0.8563 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9493    0.1641   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    2.4511   -1.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    1.0391   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -0.1119   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -0.2021   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    0.8672   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    0.7340    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    1.8502    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    1.6646    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104    0.3911    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682    0.2101    1.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.7039    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -1.9661    0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -2.5347   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -0.5454    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -1.5773    0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -1.4528   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242   -2.4993   -0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -1.5648    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.1758    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -1.6753    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    0.0316   -2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    0.4964   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -0.8077   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    2.9150   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.9457   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257   -1.0544   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    1.8604   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    2.8286    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    2.5431    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229    1.0411    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -2.6436   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319   -1.9180   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291   -3.5651   -0.3257 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
  3  5  1  0
  5  6  1  0
  5  7  1  6
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 10  1  0
 20 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
M  END


  Mrv1652309122212402D          

 23 24  0  0  1  0            999 V2000
   -2.1434    2.8875    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
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 O   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
    0.0000    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
    1.4289    0.0000    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
    2.8579    0.0000    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    2.8579   -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
    2.1434   -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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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  1  0  0  0
  5  7  1  1  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0327780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@](C)(O)\C=C\C1=CC2=CC=C(O)C(OC)=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O7/c1-16(20,15(19)22-3)7-6-10-8-9-4-5-11(17)13(21-2)12(9)23-14(10)18/h4-8,17,20H,1-3H3/b7-6+/t16-/m1/s1

> <INCHI_KEY>
QMHAHKWRWQNBQI-FYCOFBDGSA-N

> <FORMULA>
C16H16O7

> <MOLECULAR_WEIGHT>
320.297

> <EXACT_MASS>
320.089602855

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.812855863134732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R,3E)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-3-enoate

> <JCHEM_LOGP>
1.2327175719999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.190598035258501

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.337845119350382

> <JCHEM_PKA_STRONGEST_BASIC>
-4.027659240629164

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
81.75540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,3E)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate

> <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      -4.001   5.390   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      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001   2.310   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      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.564   3.644   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -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    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   12   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   10   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R,3E)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-3-enoic acid	Generator

Chemical Formula

C₁₆H₁₆O₇

Average Mass

320.2970 Da

Monoisotopic Mass

320.08960 Da

IUPAC Name

methyl (2R,3E)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-3-enoate

Traditional Name

methyl (2R,3E)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@](C)(O)\C=C\C1=CC2=CC=C(O)C(OC)=C2OC1=O

InChI Identifier

InChI=1S/C16H16O7/c1-16(20,15(19)22-3)7-6-10-8-9-4-5-11(17)13(21-2)12(9)23-14(10)18/h4-8,17,20H,1-3H3/b7-6+/t16-/m1/s1

InChI Key

QMHAHKWRWQNBQI-FYCOFBDGSA-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
Phebalium clavatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Pyranone
Fatty acyl
Pyran
Benzenoid
Tertiary alcohol
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Oxacycle
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	1.23	ChemAxon
pKa (Strongest Acidic)	8.34	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.76 m³·mol⁻¹	ChemAxon
Polarizability	31.81 Å³	ChemAxon
Number of Rings	2	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

4481083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5323530

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
LOTUS database [Link]

Showing NP-Card for methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate (NP0327780)

MOL for NP0327780 (methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate)

3D MOL for NP0327780 (methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate)

3D SDF for NP0327780 (methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate)

3D-SDF for NP0327780 (methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate)

PDB for NP0327780 (methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate)

3D PDB for NP0327780 (methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate)

SMILES for NP0327780 (methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate)

INCHI for NP0327780 (methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate)

Structure for NP0327780 (methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate)

3D Structure for NP0327780 (methyl (2r,3e)-2-hydroxy-4-(7-hydroxy-8-methoxy-2-oxochromen-3-yl)-2-methylbut-3-enoate)