Np mrd loader

Showing NP-Card for Fagopyritol B3 (NP0337358)

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Record Information
Version2.0
Created at2024-09-11 10:29:30 UTC
Updated at2024-09-11 10:29:30 UTC
NP-MRD IDNP0337358
Secondary Accession NumbersNone
Natural Product Identification
Common NameFagopyritol B3
DescriptionFagopyritol B3 belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Fagopyritol B3 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Fagopyritol B3 has been detected, but not quantified in, cereals and cereal products. This could make fagopyritol B3 a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337358 (Fagopyritol B3)


  Mrv0541 02241217112D          

 45 48  0  0  1  0            999 V2000
    1.1018   -3.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -3.1409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3393   -3.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7518   -3.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518   -2.4265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5768   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -1.7120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7518   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1018   -2.4265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2768   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -0.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1018    0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    1.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1018    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5482    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.4314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3732    0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5482   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    2.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3557    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    2.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7847    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    3.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7847    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    3.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3557    4.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    3.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9268    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    1.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4992   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   -0.6146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2138   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -1.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.2021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6427   -0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    0.6229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6426    1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    1.0353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2136    1.8604    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 23  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  6  0  0  0
  9 12  1  1  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 34  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
Download

3D MOL for NP0337358 (Fagopyritol B3)

Download
3D SDF for NP0337358 (Fagopyritol B3)

  Mrv0541 02241217112D          

 45 48  0  0  1  0            999 V2000
    1.1018   -3.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -3.1409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3393   -3.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7518   -3.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518   -2.4265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5768   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -1.7120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7518   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1018   -2.4265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2768   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -0.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1018    0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    1.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1018    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5482    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.4314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3732    0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5482   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    2.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3557    1.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    2.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7847    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    3.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7847    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    3.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3557    4.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    3.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9268    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    1.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    0.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4992   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   -0.6146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2138   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -1.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   -0.2021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6427   -0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    0.6229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6426    1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    1.0353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2136    1.8604    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 23  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  6  0  0  0
  9 12  1  1  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 34  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0337358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20-,21-,22+,23+,24-/m1/s1

> <INCHI_KEY>
XCUQINBMYSWRHJ-DLRKVQIZSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
60.75419785253482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-9.094516589000001

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18881687002387

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755603950789244

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6526261420315977

> <JCHEM_POLAR_SURFACE_AREA>
358.83000000000004

> <JCHEM_REFRACTIVITY>
133.01490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337358 (Fagopyritol B3)
Download
PDB for NP0337358 (Fagopyritol B3)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.057  -7.197   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.827  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.367  -5.863   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.137  -7.197   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.137  -4.529   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.677  -4.529   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.367  -3.196   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.137  -1.862   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.827  -3.196   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.057  -4.529   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.517  -4.529   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.057  -1.862   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.287  -0.528   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.057   0.805   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.287   2.139   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.057   3.473   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.253   2.139   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.023   3.473   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.023   0.805   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.563   0.805   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.253  -0.528   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.023  -1.862   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.597   3.473   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.930   4.243   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.264   3.473   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.598   4.243   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.931   3.473   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.598   5.783   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.931   6.553   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.264   6.553   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.264   8.093   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.930   5.783   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.597   6.553   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.931   1.933   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.265   1.163   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.265  -0.377   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.599  -1.147   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.599  -2.687   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.265  -3.457   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.933  -0.377   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.266  -1.147   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.932   1.163   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.266   1.933   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.599   1.933   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.599   3.473   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9    2   11                                                  
CONECT   11   10                                                            
CONECT   12   13    9                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   23                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13   22                                                  
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   34                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24   33                                                  
CONECT   33   32                                                            
CONECT   34   27   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

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3D PDB for NP0337358 (Fagopyritol B3)
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SMILES for NP0337358 (Fagopyritol B3)
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
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INCHI for NP0337358 (Fagopyritol B3)
InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20-,21-,22+,23+,24-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC24H42O21
Average Mass666.5777 Da
Monoisotopic Mass666.22186 Da
IUPAC Name(1S,2R,3R,4R,5S,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol
Traditional Name(1S,2R,3R,4R,5S,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20-,21-,22+,23+,24-/m1/s1
InChI KeyXCUQINBMYSWRHJ-DLRKVQIZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentOligosaccharides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Cyclohexanol
    • 

  • Cyclitol or derivatives
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.4ALOGPS
logP-9.1ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area358.83 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity133.01 m³·mol⁻¹ChemAxon
Polarizability60.75 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0035323  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013993  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available