NP-MRD: Showing NP-Card for (2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol (NP0330459)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-12 15:50:00 UTC

Updated at

2022-09-12 15:50:00 UTC

NP-MRD ID

NP0330459

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol

Description

(2R,3R,4S,5R,6R)-2-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(propan-2-yloxy)oxane-3,4,5-triol 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. (2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol is found in Elaeagnus pungens. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on (2R,3R,4S,5R,6R)-2-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(propan-2-yloxy)oxane-3,4,5-triol (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
    5.8222    1.4091   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    1.7281   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    3.2525   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791    1.1694    0.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    0.2987    0.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6566    0.6498    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.0155    0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7306    0.4052    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -0.3017   -0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -0.0513    0.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6442   -1.1833    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782   -0.8607    0.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4646    0.2160    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -0.1569    2.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   -0.3208   -1.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7747   -1.4239   -1.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614    0.5023   -0.9964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8939    1.8503   -0.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -1.4771    0.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1767   -1.9717    1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -2.0055   -0.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2253   -3.2975    0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   -1.1244    0.6964 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4131   -1.5536    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    1.3265   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    2.2265   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    0.4867   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    1.3242   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    3.6662   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    3.6034   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    3.4750    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    0.2414   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280    0.3881   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    1.4944    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    0.1501    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.6746    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   -1.7495    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920    1.1886    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5579    0.3515    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859   -0.7967    2.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    0.2672   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -2.2760   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    0.3060   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174    2.3585   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -1.8665   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -2.9516    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582   -1.9562   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -3.9477   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -1.2404    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -2.5129    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  5  1  0
 17 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  6
  7 33  1  6
  8 34  1  0
  8 35  1  0
 10 36  1  1
 12 37  1  6
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  6
 16 42  1  0
 17 43  1  6
 18 44  1  0
 19 45  1  6
 20 46  1  0
 21 47  1  6
 22 48  1  0
 23 49  1  1
 24 50  1  0
M  END


  Mrv1652309122217502D          

 24 25  0  0  1  0            999 V2000
   -1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0837    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6486    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2032    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    4.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8946    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    5.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8946    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4656    6.8277    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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  1  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0330459

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O10/c1-5(2)22-14-12(20)10(18)9(17)7(24-14)4-21-13-11(19)8(16)6(3-15)23-13/h5-20H,3-4H2,1-2H3/t6-,7+,8-,9-,10-,11+,12+,13+,14+/m0/s1

> <INCHI_KEY>
NIAGSZGLNLDYNV-SDOPNMJFSA-N

> <FORMULA>
C14H26O10

> <MOLECULAR_WEIGHT>
354.352

> <EXACT_MASS>
354.152597037

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
33.920439770334646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(propan-2-yloxy)oxane-3,4,5-triol

> <JCHEM_LOGP>
-2.6565304386666675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.490344172020283

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.942559497179577

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
76.29280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-2-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol

> <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      -2.468  13.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.802  12.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.136  13.515   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.802  11.205   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.136  10.435   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.136   8.895   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.469   8.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.469   6.585   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.136   5.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.136   4.275   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.890   3.370   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.366   1.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.460   0.659   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.087  -0.748   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.906   1.905   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.811   0.659   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.381   3.370   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.846   3.846   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.803   8.895   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.137   8.125   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.803  10.435   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.137  11.205   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.469  11.205   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.469  12.745   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17                                                            
CONECT   19    7   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    5   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₆O₁₀

Average Mass

354.3520 Da

Monoisotopic Mass

354.15260 Da

IUPAC Name

(2R,3R,4S,5R,6R)-2-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(propan-2-yloxy)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5R,6R)-2-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H26O10/c1-5(2)22-14-12(20)10(18)9(17)7(24-14)4-21-13-11(19)8(16)6(3-15)23-13/h5-20H,3-4H2,1-2H3/t6-,7+,8-,9-,10-,11+,12+,13+,14+/m0/s1

InChI Key

NIAGSZGLNLDYNV-SDOPNMJFSA-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
Elaeagnus pungens	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
Disaccharide
Oxane
Oxolane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
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	-2.7	ChemAxon
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.29 m³·mol⁻¹	ChemAxon
Polarizability	33.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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

46217193

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 (2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol (NP0330459)

MOL for NP0330459 ((2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol)

3D MOL for NP0330459 ((2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol)

3D SDF for NP0330459 ((2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol)

3D-SDF for NP0330459 ((2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol)

PDB for NP0330459 ((2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol)

3D PDB for NP0330459 ((2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol)

SMILES for NP0330459 ((2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol)

INCHI for NP0330459 ((2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol)

Structure for NP0330459 ((2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol)

3D Structure for NP0330459 ((2r,3r,4s,5r,6r)-2-({[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-isopropoxyoxane-3,4,5-triol)