NP-MRD: Showing NP-Card for 2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0200363)

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Record Information

Version

2.0

Created at

2022-09-04 19:11:25 UTC

Updated at

2022-09-04 19:11:25 UTC

NP-MRD ID

NP0200363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Stachyose 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. -D-fructose unit sequentially linked as gal(?1?6)Gal(?1?6)Glc(?1?2?)Fru. Stachyose is an extremely weak basic (essentially neutral) compound (based on its pKa). Stachyose can be converted into raffinose and D-galactose through its interaction with the enzyme Alpha-galactosidase a. Stachyose is a tetrasaccharide consisting of two D-galactose units, one D-glucose unit, and one D-fructose unit sequentially linked. The glycosylation of serum transferrin from galactosemic patients with a deficiency of galactose-1-phosphate uridyl transferase (EC2.7.712) Is abnormal but becomes normal after treatment with a galactose-free diet. -D-galactose units, one?. In humans, stachyose is involved in galactose metabolism. Adhering to a galactose-free diet by strictly avoiding dairy products and known hidden sources of galactose does not completely normalize galactose-1-phosphate (gal-1-P) in erythrocytes from patients with galactosemia, since galactose released from stachyose may be absorbed and contribute to elevated gal-1-P values in erythrocytes of galactosemic patients. Stachyose is a normal human metabolite present in human milk and is naturally found in many vegetables (e.G. Green beans, soybeans and other beans) and plants. Stachyose is naturally found in numerous vegetables (e.G. Green beans, soybeans and other beans) and plants. Outside of the human body, Stachyose is found, on average, in the highest concentration within a few different foods, such as mung beans, common pea, and gram beans and in a lower concentration in common verbena, fenugreeks, and dates. Stachyose has also been detected, but not quantified in, several different foods, such as arrowhead, cardamoms, hyssops, sunburst squash (pattypan squash), and cashew nuts. 2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is found in Salacia oblonga. This could make stachyose a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221920192D          

 45 48  0  0  0  0            999 V2000
    7.9310    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    8.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    9.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280    9.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    9.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9731    9.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   10.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661    9.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    9.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    9.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9784    3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
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 42 22  1  0  0  0  0
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 43 23  1  0  0  0  0
 44  7  1  0  0  0  0
 44 24  1  0  0  0  0
 45 23  1  0  0  0  0
 45 24  1  0  0  0  0
M  END

     RDKit          3D

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 25 67  1  0
M  END


  Mrv1652305221920192D          

 45 48  0  0  0  0            999 V2000
    7.9310    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    8.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    9.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280    9.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    9.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    9.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   10.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661    9.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    9.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    9.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379    7.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    1.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    4.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350    8.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   10.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251   10.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   10.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    6.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112   10.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    9.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    4.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8071    9.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    8.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    8.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    8.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    5.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  5  1  0  0  0  0
 24 20  1  0  0  0  0
 25  1  1  0  0  0  0
 26  2  1  0  0  0  0
 27  5  1  0  0  0  0
 28 10  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39  3  1  0  0  0  0
 39 21  1  0  0  0  0
 40  4  1  0  0  0  0
 40 22  1  0  0  0  0
 41  6  1  0  0  0  0
 41 21  1  0  0  0  0
 42  8  1  0  0  0  0
 42 22  1  0  0  0  0
 43  9  1  0  0  0  0
 43 23  1  0  0  0  0
 44  7  1  0  0  0  0
 44 24  1  0  0  0  0
 45 23  1  0  0  0  0
 45 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(CO)(OC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2

> <INCHI_KEY>
UQZIYBXSHAGNOE-UHFFFAOYSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.54553625025898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-8.070506255

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.050654679135956

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.625796316968836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
347.8300000000001

> <JCHEM_REFRACTIVITY>
133.60069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      14.804  14.226   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.397   3.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.810  16.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.212  13.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.042   8.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.329  15.691   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.302   4.806   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.303  16.972   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.181  12.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.359  16.836   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.827  18.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.675  12.714   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.842   4.806   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.883  18.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.321  18.757   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.645  11.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.377  18.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.290  17.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.120  10.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.318   6.271   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.346  17.476   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.766  16.148   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.627   9.785   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.072   7.176   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.311  13.906   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.023   2.153   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.535   8.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.865  16.515   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.858  19.581   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.199  14.179   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.747   3.560   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      15.914  19.445   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.845  20.221   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.138  11.890   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.901  20.085   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.784  17.932   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.090   8.961   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.783   6.747   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.840  17.796   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.736  15.003   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.822  16.011   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.273  15.827   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.657  10.929   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.826   6.271   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.103   8.320   0.000  0.00  0.00           O+0
CONECT    1    6   25                                                       
CONECT    2    7   26                                                       
CONECT    3    8   39                                                       
CONECT    4    9   40                                                       
CONECT    5   24   27                                                       
CONECT    6    1   10   41                                                  
CONECT    7    2   13   44                                                  
CONECT    8    3   11   42                                                  
CONECT    9    4   12   43                                                  
CONECT   10    6   14   28                                                  
CONECT   11    8   15   29                                                  
CONECT   12    9   16   30                                                  
CONECT   13    7   20   31                                                  
CONECT   14   10   17   32                                                  
CONECT   15   11   18   33                                                  
CONECT   16   12   19   34                                                  
CONECT   17   14   21   35                                                  
CONECT   18   15   22   36                                                  
CONECT   19   16   23   37                                                  
CONECT   20   13   24   38                                                  
CONECT   21   17   39   41                                                  
CONECT   22   18   40   42                                                  
CONECT   23   19   43   45                                                  
CONECT   24    5   20   44   45                                             
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    5                                                            
CONECT   28   10                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39    3   21                                                       
CONECT   40    4   22                                                       
CONECT   41    6   21                                                       
CONECT   42    8   22                                                       
CONECT   43    9   23                                                       
CONECT   44    7   24                                                       
CONECT   45   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₂O₂₁

Average Mass

666.5777 Da

Monoisotopic Mass

666.22186 Da

IUPAC Name

2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(CO)(OC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2

InChI Key

UQZIYBXSHAGNOE-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
Salacia oblonga	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a tetrasaccharide (CPD-170 )

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	-2.9	ALOGPS
logP	-8.1	ChemAxon
logS	-0.21	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	133.6 m³·mol⁻¹	ChemAxon
Polarizability	62.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012320

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Stachyose

METLIN ID

Not Available

PubChem Compound

4287569

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0200363)

MOL for NP0200363 (2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0200363 (2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0200363 (2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0200363 (2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0200363 (2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0200363 (2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0200363 (2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0200363 (2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0200363 (2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0200363 (2-({6-[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)