NP-MRD: Showing NP-Card for (6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one (NP0286033)

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Record Information

Version

2.0

Created at

2022-09-09 14:26:38 UTC

Updated at

2022-09-09 14:26:38 UTC

NP-MRD ID

NP0286033

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one

Description

Gerberin belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one is found in Gerbera jamesonii. (6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one was first documented in 2002 (PMID: 12494754). Based on a literature review a small amount of articles have been published on Gerberin (PMID: 35069647) (PMID: 35719102) (PMID: 27227340) (PMID: 20878179).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 38 39  0  0  0  0  0  0  0  0999 V2000
    4.7852    0.8450   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    0.0907    0.8055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6346    0.4095    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -0.1047   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    0.4999   -0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -0.1556   -0.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4419    0.6846   -1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    0.4354   -0.9107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6693    1.3428   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827    1.0475   -1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    0.6511    0.5864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1166    0.7812    1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -0.5848    1.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2014   -0.6061    2.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -0.6420    0.6374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2939   -1.9692    0.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -1.1546   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824   -1.8299   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -2.8401   -1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.3271    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308    1.5691    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    0.1121   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    1.3279   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    0.3855    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.4931    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -0.0862    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -1.0363   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -0.6089   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    2.4138   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    1.0712   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348    0.0683   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    1.5178    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    1.7623    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -1.4548    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    0.0218    2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -0.0631    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -2.5476    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -1.5195   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 15  6  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  1
  3 25  1  0
  3 26  1  0
  6 27  1  6
  8 28  1  1
  9 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  6
 12 33  1  0
 13 34  1  6
 14 35  1  0
 15 36  1  1
 16 37  1  0
 17 38  1  0
M  END


  Mrv1652309092216262D          

 20 21  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  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  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h3,5,7,9-13,15-17H,2,4H2,1H3/t5-,7+,9+,10-,11+,12+/m0/s1

> <INCHI_KEY>
VOGIOFXGPGYBDO-QHUZOQRCSA-N

> <FORMULA>
C12H18O8

> <MOLECULAR_WEIGHT>
290.268

> <EXACT_MASS>
290.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.41007874296061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-2H-pyran-2-one

> <JCHEM_LOGP>
-1.9588313066666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196115666076246

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2006822611815

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810921502195002

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
64.8372

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    2                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₈O₈

Average Mass

290.2680 Da

Monoisotopic Mass

290.10017 Da

IUPAC Name

(6S)-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-2H-pyran-2-one

Traditional Name

(6S)-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one

CAS Registry Number

Not Available

SMILES

C[C@H]1CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)O1

InChI Identifier

InChI=1S/C12H18O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h3,5,7,9-13,15-17H,2,4H2,1H3/t5-,7+,9+,10-,11+,12+/m0/s1

InChI Key

VOGIOFXGPGYBDO-QHUZOQRCSA-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
Gerbera jamesonii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Dihydropyranone
Monosaccharide
Oxane
Pyran
Vinylogous ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-2	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.84 m³·mol⁻¹	ChemAxon
Polarizability	27.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

C00044063

Chemspider ID

2312480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3050415

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mascellani A, Leiss K, Bac-Molenaar J, Malanik M, Marsik P, Hernandez Olesinski E, Tauchen J, Kloucek P, Smejkal K, Havlik J: Polyketide Derivatives in the Resistance of Gerbera hybrida to Powdery Mildew. Front Plant Sci. 2022 Jan 6;12:790907. doi: 10.3389/fpls.2021.790907. eCollection 2021. [PubMed:35069647 ]
Zhu L, Pietiainen M, Kontturi J, Turkkelin A, Elomaa P, Teeri TH: Polyketide reductases in defense-related parasorboside biosynthesis in Gerbera hybrida share processing strategies with microbial polyketide synthase systems. New Phytol. 2022 Oct;236(1):296-308. doi: 10.1111/nph.18328. Epub 2022 Jul 22. [PubMed:35719102 ]
Pietiainen M, Kontturi J, Paasela T, Deng X, Ainasoja M, Nyberg P, Hotti H, Teeri TH: Two polyketide synthases are necessary for 4-hydroxy-5-methylcoumarin biosynthesis in Gerbera hybrida. Plant J. 2016 Sep;87(6):548-58. doi: 10.1111/tpj.13216. Epub 2016 Jul 19. [PubMed:27227340 ]
Koskela S, Soderholm PP, Ainasoja M, Wennberg T, Klika KD, Ovcharenko VV, Kylanlahti I, Auerma T, Yli-Kauhaluoma J, Pihlaja K, Vuorela PM, Teeri TH: Polyketide derivatives active against Botrytis cinerea in Gerbera hybrida. Planta. 2011 Jan;233(1):37-48. doi: 10.1007/s00425-010-1277-8. Epub 2010 Sep 28. [PubMed:20878179 ]
Yrjonen T, Vuorela P, Klika KD, Pihlaja K, Teeri TH, Vuorela H: Application of centrifugal force to the extraction and separation of parasorboside and gerberin from Gerbera hybrida. Phytochem Anal. 2002 Nov-Dec;13(6):349-53. doi: 10.1002/pca.665. [PubMed:12494754 ]
LOTUS database [Link]

Showing NP-Card for (6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one (NP0286033)

MOL for NP0286033 ((6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one)

3D MOL for NP0286033 ((6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one)

3D SDF for NP0286033 ((6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one)

3D-SDF for NP0286033 ((6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one)

PDB for NP0286033 ((6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one)

3D PDB for NP0286033 ((6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one)

SMILES for NP0286033 ((6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one)

INCHI for NP0286033 ((6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one)

Structure for NP0286033 ((6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one)

3D Structure for NP0286033 ((6s)-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydropyran-2-one)