NP-MRD: Showing NP-Card for (1r,2r,4s,5r)-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol (NP0270919)

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Record Information

Version

2.0

Created at

2022-09-08 17:01:58 UTC

Updated at

2022-09-08 17:01:58 UTC

NP-MRD ID

NP0270919

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Galactinol, also known as 6 beta-galactinol, 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. 4Th to last step in the synthesis of D-Galactose and the 3rd to last step in the synthesis of D-glucose and D-fructose. Galactinol is an extremely weak basic (essentially neutral) compound (based on its pKa). Galactinol exists in all living species, ranging from bacteria to humans. Galactinol is converted from UDP-galactose via the enzyme inositol 3-alpha-galactosyltransferase(EC2.4.1.123). Galactinol can be biosynthesized from D-galactose and myo-inositol through its interaction with the enzyme Alpha-galactosidase a. In humans, galactinol is involved in galactose metabolism. Galactinol is the. It is then converted to raffinose via the enzyme raffinose synthase (123). (1r,2r,4s,5r)-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol is found in Boea hygroscopica, Glycine max, Pisum sativum, Pogostemon cablin, Ricinus communis and Salacia oblonga. Galactinol is an intermediate in galactose metabolism.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
   -3.6505    3.1058   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    1.7232   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    1.0959   -0.7119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6489    1.4655    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.4293    0.8735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1182   -0.0732   -0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.0300    0.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9249    0.8758   -1.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4117    0.5882   -2.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071    0.6003   -1.0678 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1220    1.8070   -1.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -0.0487    0.1887 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9995    0.8561    1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -1.3046    0.5599 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1020   -1.3621    1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -1.3544   -0.0727 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9911   -2.2536    0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -0.5673    1.4244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3695   -1.4377    2.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -1.2337    0.2375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8109   -1.6476    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -0.3524   -0.9766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8059   -0.5799   -1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    3.4042   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273    1.4063   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793    1.3863    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    1.5850   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    0.8418    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.5077    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    1.9448   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    1.3924   -2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -0.0385   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.2605   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -0.3426   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    0.4228    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -2.2255    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -2.3089    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -1.5472   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -2.7099   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072    0.0583    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -1.0310    3.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -2.1532   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017   -1.1904    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -0.6641   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -1.3604   -1.2458 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
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 16  7  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  6
  5 28  1  1
  7 29  1  1
  8 30  1  1
  9 31  1  0
 10 32  1  6
 11 33  1  0
 12 34  1  6
 13 35  1  0
 14 36  1  6
 15 37  1  0
 16 38  1  6
 17 39  1  0
 18 40  1  1
 19 41  1  0
 20 42  1  6
 21 43  1  0
 22 44  1  6
 23 45  1  0
M  END


  Mrv0541 02231220302D          

 23 24  0  0  1  0            999 V2000
   16.7908   -5.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2196   -5.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3618   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2196   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3618   -8.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2196   -8.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7908   -8.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7908   -4.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2196   -3.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6486   -4.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6486   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7908   -6.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0763   -6.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5053   -6.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0763   -7.7138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5053   -7.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7908   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5053   -5.2388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5053   -4.4139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2196   -4.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9342   -4.4139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9342   -5.2388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6486   -5.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
 18  1  1  6  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  1  0  0  0
 16  6  1  1  0  0  0
  7 17  1  0  0  0  0
 19  8  1  6  0  0  0
 20  9  1  1  0  0  0
 21 10  1  1  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0270919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H](OC2[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8-,9-,10-,11?,12-/m1/s1

> <INCHI_KEY>
VCWMRQDBPZKXKG-SPBUTQSFSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.11997085730291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-5.552845297666666

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.477290004677378

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.977980182144128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6457742773358683

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
68.1883

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galactinol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      31.343 -10.549   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      34.010 -10.549   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.675 -12.089   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.010 -12.089   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.675 -15.169   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      34.010 -15.169   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.343 -16.709   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      31.343  -7.469   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      34.010  -5.929   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      36.677  -7.469   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      36.677 -12.089   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      31.343 -12.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.009 -12.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.677 -12.859   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.009 -14.399   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.677 -14.399   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.343 -15.169   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.677  -9.779   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.677  -8.239   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.010  -7.469   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.344  -8.239   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.344  -9.779   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.677 -10.549   0.000  0.00  0.00           C+0
CONECT    1   12   18                                                       
CONECT    2   18   22                                                       
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   15                                                            
CONECT    6   16                                                            
CONECT    7   17                                                            
CONECT    8   19                                                            
CONECT    9   20                                                            
CONECT   10   21                                                            
CONECT   11   23                                                            
CONECT   12    1   13   14                                                  
CONECT   13    3   12   15                                                  
CONECT   14    4   12   16                                                  
CONECT   15    5   13   17                                                  
CONECT   16    6   14   17                                                  
CONECT   17    7   15   16                                                  
CONECT   18    1    2   19                                                  
CONECT   19    8   18   20                                                  
CONECT   20    9   19   21                                                  
CONECT   21   10   20   22                                                  
CONECT   22    2   21   23                                                  
CONECT   23   11   22                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
1-alpha-D-Galactosyl-myo-inositol	HMDB
1-alpha-delta-Galactosyl-myo-inositol	HMDB
1-O-alpha-D-Galactosyl-D-myo-inositol	HMDB
1-O-alpha-delta-Galactosyl-delta-myo-inositol	HMDB
6 beta-Galactinol	HMDB
Galactinol dihydrate	HMDB
1-O-(alpha-D-Galactopyranosyl)-myo-inositol dihydrate	HMDB

Chemical Formula

C₁₂H₂₂O₁₁

Average Mass

342.2965 Da

Monoisotopic Mass

342.11621 Da

IUPAC Name

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

Traditional Name

galactinol

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H](OC2[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8-,9-,10-,11?,12-/m1/s1

InChI Key

VCWMRQDBPZKXKG-SPBUTQSFSA-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
Boea hygroscopica	LOTUS Database	35616633
Glycine max	LOTUS Database	35616633
Pisum sativum	LOTUS Database	35616633
Pogostemon cablin	LOTUS Database	35616633
Ricinus communis	LOTUS Database	35616633
Salacia oblonga	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
Cyclohexanol
Oxane
Monosaccharide
Cyclitol or derivatives
Cyclic alcohol
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	-2.4	ALOGPS
logP	-5.6	ChemAxon
logS	0.16	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-3.6	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	3	ChemAxon
Refractivity	68.19 m³·mol⁻¹	ChemAxon
Polarizability	31.12 Å³	ChemAxon
Number of Rings	2	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

HMDB0005826

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439451

PDB ID

Not Available

ChEBI ID

17505

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,4s,5r)-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol (NP0270919)

MOL for NP0270919 ((1r,2r,4s,5r)-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol)

3D MOL for NP0270919 ((1r,2r,4s,5r)-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol)

3D SDF for NP0270919 ((1r,2r,4s,5r)-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol)

3D-SDF for NP0270919 ((1r,2r,4s,5r)-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol)

PDB for NP0270919 ((1r,2r,4s,5r)-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol)

3D PDB for NP0270919 ((1r,2r,4s,5r)-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol)

SMILES for NP0270919 ((1r,2r,4s,5r)-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol)

INCHI for NP0270919 ((1r,2r,4s,5r)-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol)

Structure for NP0270919 ((1r,2r,4s,5r)-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol)

3D Structure for NP0270919 ((1r,2r,4s,5r)-6-{[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol)