NP-MRD: Showing NP-Card for {3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid (NP0322535)

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Record Information

Version

1.0

Created at

2022-09-12 01:21:29 UTC

Updated at

2022-09-12 01:21:30 UTC

NP-MRD ID

NP0322535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid

Description

({3,4,5-Trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxy)sulfonic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. {3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid is found in Bursera simaruba. Based on a literature review very few articles have been published on ({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxy)sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203212D          

 26 27  0  0  0  0            999 V2000
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    6.1328   -0.9466   -2.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722   -1.5868   -0.6702 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.4383   -2.9916   -0.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511   -1.7682    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -0.7480    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -1.1025   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -0.3093    0.7958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2721   -0.6067    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    0.4502    0.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7220   -0.0387   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.2453    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -0.5082   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -0.3272   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726   -1.1264   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717   -2.3691   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269   -2.0083    1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364    0.6407    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    1.3990    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    1.1997    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.0024    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    1.1046   -1.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4141    2.0593   -1.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.8334   -0.4608 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4260    1.9729   -1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    1.1492    0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3651    1.7133    1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553   -0.9727    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -2.1702    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -0.9323   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -0.6667    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    1.2596    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269   -1.2812   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031   -1.4693   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -0.5297   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723   -2.9447   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -2.9308   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -2.4298    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7646    0.8311    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    2.1527    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    2.6953    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    0.3845   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    1.5251   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    2.8639   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258    2.3106   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    1.3015    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    2.6926    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  2  1  0
  2  4  1  0
  2  1  2  0
  2  3  2  0
  7 25  1  0
 25 26  1  0
 25 23  1  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 11 12  2  0
 12 13  1  0
 21  9  1  0
 16 37  1  0
 15 35  1  0
 15 36  1  0
 14 33  1  0
 14 34  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
  9 31  1  1
  7 30  1  1
  6 28  1  0
  6 29  1  0
  4 27  1  0
 25 45  1  1
 26 46  1  0
 23 43  1  1
 24 44  1  0
 21 41  1  6
 22 42  1  0
 12 32  1  0
M  END


  Mrv1652309122203212D          

 26 27  0  0  0  0            999 V2000
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCC1=CC=C(O)C(OC2OC(COS(O)(=O)=O)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O11S/c15-4-3-7-1-2-8(16)9(5-7)24-14-13(19)12(18)11(17)10(25-14)6-23-26(20,21)22/h1-2,5,10-19H,3-4,6H2,(H,20,21,22)

> <INCHI_KEY>
MIFBBUMQPIZMTL-UHFFFAOYSA-N

> <FORMULA>
C14H20O11S

> <MOLECULAR_WEIGHT>
396.36

> <EXACT_MASS>
396.072632638

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.922566218996366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxy)sulfonic acid

> <JCHEM_LOGP>
-3.263886720272728

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.027417774093331

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.126820154574868

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4113893405516427

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
83.72690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid

> <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  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       5.335   1.540   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       6.875   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.795   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   20                                                  
CONECT   20   19                                                            
CONECT   21    9   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    7   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxy)sulfonate	Generator
({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxy)sulphonate	Generator
({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₁₄H₂₀O₁₁S

Average Mass

396.3600 Da

Monoisotopic Mass

396.07263 Da

IUPAC Name

({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxy)sulfonic acid

Traditional Name

{3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OCCC1=CC=C(O)C(OC2OC(COS(O)(=O)=O)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C14H20O11S/c15-4-3-7-1-2-8(16)9(5-7)24-14-13(19)12(18)11(17)10(25-14)6-23-26(20,21)22/h1-2,5,10-19H,3-4,6H2,(H,20,21,22)

InChI Key

MIFBBUMQPIZMTL-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
Bursera simaruba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
Tyrosol derivative
Tyrosol
Monosaccharide sulfate
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	-3.3	ChemAxon
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	83.73 m³·mol⁻¹	ChemAxon
Polarizability	35.92 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

163047588

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid (NP0322535)

MOL for NP0322535 ({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid)

3D MOL for NP0322535 ({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid)

3D SDF for NP0322535 ({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid)

3D-SDF for NP0322535 ({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid)

PDB for NP0322535 ({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid)

3D PDB for NP0322535 ({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid)

SMILES for NP0322535 ({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid)

INCHI for NP0322535 ({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid)

Structure for NP0322535 ({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid)

3D Structure for NP0322535 ({3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxan-2-yl}methoxysulfonic acid)