NP-MRD: Showing NP-Card for (3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate (NP0211987)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 10:30:09 UTC

Updated at

2022-09-05 10:30:09 UTC

NP-MRD ID

NP0211987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate

Description

Rohitukine N-oxide belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. (3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate is found in Dysoxylum binectariferum. (3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate was first documented in 2004 (PMID: 15224423). Based on a literature review very few articles have been published on Rohitukine N-oxide.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.5127    3.4772    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    1.9757    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320    1.3879    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    0.0029    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067   -0.5109    0.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -0.7166    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -2.0621    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -2.6800    0.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -2.7967   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -2.1194   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -2.9409   -0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -0.7746   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352    0.0172   -0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0500    0.5299    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    0.2781    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    0.6778   -0.0515 N   0  0  2  0  0  4  0  0  0  0  0  0
    4.6760    0.7162    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.9101   -0.5092 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.0789   -0.3654   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -0.3084   -1.5145 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4385   -1.3957   -2.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504   -0.0756    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    1.2186    0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    3.7003    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    3.9577    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787    3.8996   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    2.0166    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -3.7096    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -3.8723   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -3.9115   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    1.0384   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -0.0740    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    1.5504    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.6681    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -0.8488    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    0.9541   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013    1.5552    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -0.2034    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -0.1797   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -1.3270   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    0.5525   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -1.2122   -3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  6
 16 19  1  0
 19 20  1  0
 20 21  1  0
 12 22  2  0
 22 23  1  0
 23  2  1  0
 22  6  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  6
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  6
 21 42  1  0
M  CHG  2  16   1  18  -1
M  END


  Mrv1652309052212302D          

 23 25  0  0  1  0            999 V2000
    0.0000   -1.6500    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
    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
    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3882   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -4.7570    0.0000 O   0  5  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
    2.1434   -2.8875    0.0000 C   0  0  1  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   -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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  1  0  0  0
 12 22  2  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  CHG  2  16   1  18  -1
M  END
> <DATABASE_ID>
NP0211987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)C2=C(O)C=C(O)C([C@H]3CC[N+](C)([O-])C[C@H]3O)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO6/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)23-8)9-3-4-17(2,22)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+,17?/m0/s1

> <INCHI_KEY>
SNNBQKIGAIBNCY-WDLMNCOISA-N

> <FORMULA>
C16H19NO6

> <MOLECULAR_WEIGHT>
321.329

> <EXACT_MASS>
321.121237336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.32935393576619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-4-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate

> <JCHEM_LOGP>
0.2812104159999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.406913137352081

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8992319805380165

> <JCHEM_PKA_STRONGEST_BASIC>
3.8985685465475073

> <JCHEM_POLAR_SURFACE_AREA>
110.05000000000001

> <JCHEM_REFRACTIVITY>
85.1141

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+1
HETATM   17  C   UNK     0       6.325  -8.880   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.345  -8.880   0.000  0.00  0.00           O-1
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+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   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   22                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   22                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20                                                            
CONECT   22   12    6   23                                                  
CONECT   23   22    2                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₉NO₆

Average Mass

321.3290 Da

Monoisotopic Mass

321.12124 Da

IUPAC Name

(3S,4R)-4-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate

Traditional Name

(3S,4R)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)C2=C(O)C=C(O)C([C@H]3CC[N+](C)([O-])C[C@H]3O)=C2O1

InChI Identifier

InChI=1S/C16H19NO6/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)23-8)9-3-4-17(2,22)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+,17?/m0/s1

InChI Key

SNNBQKIGAIBNCY-WDLMNCOISA-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
Dysoxylum binectariferum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Benzenoid
Trialkyl amine oxide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
N-oxide
Oxacycle
Azacycle
Trisubstituted n-oxide
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic salt
Organic nitrogen compound
Organic zwitterion
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	0.28	ChemAxon
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.05 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	85.11 m³·mol⁻¹	ChemAxon
Polarizability	32.33 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102223361

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang DH, Cai SQ, Zhao YY, Liang H: A new alkaloid from Dysoxylum binectariferum. J Asian Nat Prod Res. 2004 Sep;6(3):233-6. doi: 10.1080/10286020310001608930. [PubMed:15224423 ]
LOTUS database [Link]

Showing NP-Card for (3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate (NP0211987)

MOL for NP0211987 ((3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate)

3D MOL for NP0211987 ((3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate)

3D SDF for NP0211987 ((3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate)

3D-SDF for NP0211987 ((3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate)

PDB for NP0211987 ((3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate)

3D PDB for NP0211987 ((3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate)

SMILES for NP0211987 ((3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate)

INCHI for NP0211987 ((3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate)

Structure for NP0211987 ((3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate)

3D Structure for NP0211987 ((3s,4r)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3-hydroxy-1-methylpiperidin-1-ium-1-olate)