NP-MRD: Showing NP-Card for 2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate (NP0235214)

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Record Information

Version

2.0

Created at

2022-09-06 17:43:07 UTC

Updated at

2022-09-06 17:43:07 UTC

NP-MRD ID

NP0235214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate

Description

2-{[4,5-Dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate 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. 2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate is found in Polygala tenuifolia. 2-{[4,5-Dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191522542D          

 30 32  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -2.9638    0.5704    1.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    0.4617    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -0.2582   -0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -0.8532   -0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8476   -2.3363   -0.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5607   -2.5905   -1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -3.0103   -0.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2514   -3.5167    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -2.5193    1.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -2.3085   -0.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -0.9615   -0.6676 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6654   -0.4061   -1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    0.1979   -0.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6253    1.6795   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    2.0018   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    1.8009    0.3312 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1540    2.1956   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800    1.3804   -1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    0.3875    0.8066 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8871   -0.2270    0.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -0.4475   -0.1704 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6212   -1.7058    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -0.3138   -1.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6954    1.0582   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847    1.1233    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4267    1.8347    1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536    2.4290    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3267    2.3084    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7716    1.5897   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472    1.0015   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -0.6771    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -2.7609    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -1.7793   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -3.9496   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -4.1263    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -4.1753    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983   -2.4865    2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -0.7906    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    0.0704    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    2.2676    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    2.0548   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    2.5288    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    3.2393   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    2.1028    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756    1.3132   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    0.3343    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -1.0201    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -0.5564   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -2.4052   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -0.6490   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    1.2752   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    1.9095    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1180    3.0060    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2809    2.7763    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3208    1.5068   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934    0.4257   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  7  1  0
  7  8  1  0
  8  9  1  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  4 23  1  0
 23 24  1  0
 13 21  1  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 19 16  1  0
 23 11  1  0
 30 25  1  0
 18 45  1  0
 17 43  1  0
 17 44  1  0
 16 42  1  1
 14 40  1  0
 14 41  1  0
 13 39  1  1
 11 38  1  1
  7 34  1  6
  8 35  1  0
  8 36  1  0
  9 37  1  0
  5 32  1  1
  6 33  1  0
  4 31  1  1
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 23 50  1  6
 24 51  1  0
 21 48  1  6
 22 49  1  0
 19 46  1  1
 20 47  1  0
M  END


  Mrv1533004191522542D          

 30 32  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OCC(OC2OC(CO)C(O)C(OC(=O)C3=CC=CC=C3)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O11/c20-6-10-13(22)14(23)12(8-27-10)29-19-16(25)17(15(24)11(7-21)28-19)30-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2

> <INCHI_KEY>
UATGZWWXQGEIIT-UHFFFAOYSA-N

> <FORMULA>
C19H26O11

> <MOLECULAR_WEIGHT>
430.406

> <EXACT_MASS>
430.147511657

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.40946405858005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.8438510733333338

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.734870111361502

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.13644417643026

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978512346276739

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
97.12880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   15    8   26                                                  
CONECT   26   25                                                            
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    3   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoic acid	Generator

Chemical Formula

C₁₉H₂₆O₁₁

Average Mass

430.4060 Da

Monoisotopic Mass

430.14751 Da

IUPAC Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate

Traditional Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

OCC1OCC(OC2OC(CO)C(O)C(OC(=O)C3=CC=CC=C3)C2O)C(O)C1O

InChI Identifier

InChI=1S/C19H26O11/c20-6-10-13(22)14(23)12(8-27-10)29-19-16(25)17(15(24)11(7-21)28-19)30-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2

InChI Key

UATGZWWXQGEIIT-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
Polygala tenuifolia	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

Disaccharide
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Oxane
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
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	-1.4	ALOGPS
logP	-1.8	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.13 m³·mol⁻¹	ChemAxon
Polarizability	41.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

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

73238331

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate (NP0235214)

MOL for NP0235214 (2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate)

3D MOL for NP0235214 (2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate)

3D SDF for NP0235214 (2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate)

3D-SDF for NP0235214 (2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate)

PDB for NP0235214 (2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate)

3D PDB for NP0235214 (2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate)

SMILES for NP0235214 (2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate)

INCHI for NP0235214 (2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate)

Structure for NP0235214 (2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate)

3D Structure for NP0235214 (2-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl benzoate)