NP-MRD: Showing NP-Card for 6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol (NP0194656)

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Record Information

Version

2.0

Created at

2022-09-04 12:21:33 UTC

Updated at

2022-09-04 12:21:33 UTC

NP-MRD ID

NP0194656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol

Description

1-O-alpha-D-Glucopyranosyl-D-mannitol, also known as E953 or GPM, belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Thus, 1-O-alpha-D-glucopyranosyl-D-mannitol is considered to be a fatty acyl glycoside lipid molecule. 1-O-alpha-D-Glucopyranosyl-D-mannitol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-O-alpha-D-Glucopyranosyl-D-mannitol is an odorless tasting compound. Outside of the human body,. 6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol is found in Fucus vesiculosus, Laminaria hyperborea and Pelvetia canaliculata. Low calorie sweetener with half the sweetness of sucrose.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 47  0  0  0  0  0  0  0  0999 V2000
    5.3296   -2.2872   -2.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -1.1387   -2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198   -1.0247   -0.5017 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8730   -0.8969   -0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    0.2377   -0.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0325    0.2282    1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.2400   -0.2618 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0427    0.2546   -1.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    1.3745    0.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0881    1.2673    1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    1.4654    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.3621    0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    0.4748    0.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2476   -0.4943   -0.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -0.4625   -0.4833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1550    0.8680   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    1.2888   -2.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -0.8657    0.7694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5967   -2.2506    0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -0.5771    2.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0945   -1.7607    2.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.4760    1.8760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6163    0.2624    2.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -2.9210   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -0.2802   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -1.3104   -2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -1.9041   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457   -0.7596    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    1.1200   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.9867    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826   -0.7485    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.1703   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    2.3143    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    1.9463    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    1.6747   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    2.3413    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    1.4671    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490   -1.1980   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2693    0.7364   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    1.5877   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982    2.2905   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -0.3926    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042   -2.4773    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.1998    2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -2.2985    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    1.4925    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -0.3387    2.5081 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  1
  4 28  1  0
  5 29  1  6
  6 30  1  0
  7 31  1  1
  8 32  1  0
  9 33  1  6
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  6
 15 38  1  6
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  1
 19 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  1
 23 47  1  0
M  END


  Mrv0541 05061305472D          

 23 23  0  0  0  0            999 V2000
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   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
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22  3  1  0  0  0  0
 22 12  1  0  0  0  0
 23  6  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2

> <INCHI_KEY>
SERLAGPUMNYUCK-UHFFFAOYSA-N

> <FORMULA>
C12H24O11

> <MOLECULAR_WEIGHT>
344.3124

> <EXACT_MASS>
344.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
32.337825978103524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-5.500854494333333

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.62497200664561

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.059471089136377

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223187896

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
70.8169

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      20.005  11.550   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      18.672  13.860   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.004  15.400   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
CONECT    1    4   13                                                       
CONECT    2    6   14                                                       
CONECT    3    5   22                                                       
CONECT    4    1    7   15                                                  
CONECT    5    3    8   16                                                  
CONECT    6    2    9   23                                                  
CONECT    7    4    8   17                                                  
CONECT    8    5    7   18                                                  
CONECT    9    6   10   19                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   22   23                                                  
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22    3   12                                                       
CONECT   23    6   12                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
1-O-a-D-Glucopyranosyl-D-mannitol	Generator
1-O-Α-D-glucopyranosyl-D-mannitol	Generator
1-O-beta-D-Glucopyranosyl-D-mannitol	HMDB
e953	HMDB
GPM	HMDB
Isomalt	HMDB
1,6-Sorbitol glucopyranoside	HMDB
D-Glucitol, 6-O-alpha-D-glucopyranosyl-, mixture with 1-O-alpha-D-glucopyranosyl-D-mannitol	MeSH
D-Glucitol, 6-O-alpha-D-glucopyranosyl-, mixt. with 1-O-alpha-D-glucopyranosyl-D-mannitol	MeSH

Chemical Formula

C₁₂H₂₄O₁₁

Average Mass

344.3124 Da

Monoisotopic Mass

344.13186 Da

IUPAC Name

6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol

Traditional Name

6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2

InChI Key

SERLAGPUMNYUCK-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
Fucus vesiculosus	LOTUS Database	35616633
Laminaria hyperborea	LOTUS Database	35616633
Pelvetia canaliculata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Sugar alcohol
Monosaccharide
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a disaccharide (CPD-6021 )

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	-3.1	ALOGPS
logP	-5.5	ChemAxon
logS	-0.04	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	200.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	70.82 m³·mol⁻¹	ChemAxon
Polarizability	32.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029911

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001164

KNApSAcK ID

Not Available

Chemspider ID

3653693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4454759

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol (NP0194656)

MOL for NP0194656 (6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol)

3D MOL for NP0194656 (6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol)

3D SDF for NP0194656 (6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol)

3D-SDF for NP0194656 (6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol)

PDB for NP0194656 (6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol)

3D PDB for NP0194656 (6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol)

SMILES for NP0194656 (6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol)

INCHI for NP0194656 (6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol)

Structure for NP0194656 (6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol)

3D Structure for NP0194656 (6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol)