NP-MRD: Showing NP-Card for {3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate (NP0307228)

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Record Information

Version

1.0

Created at

2022-09-11 00:12:42 UTC

Updated at

2022-09-11 00:12:42 UTC

NP-MRD ID

NP0307228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate

Description

{3,4,5-Trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. {3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate is found in Populus balsamifera. {3,4,5-Trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191518482D          

 29 31  0  0  0  0            999 V2000
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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 O   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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.4626    1.4250   -0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    0.1894   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -0.3694   -1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    0.2338   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    0.8916   -0.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1195   -0.0144    0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    0.3436    1.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3559    0.0696    0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -0.8274    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -1.6829    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856   -2.5686    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5283   -2.6308    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887   -1.7941   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285   -0.9051   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127   -0.0153   -1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -0.2432   -2.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    1.7563    1.6456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6741    1.8382    2.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    2.7482    0.7553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5099    3.1787   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    2.1717    0.0758 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9885    3.1328   -0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -0.6254   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294   -2.0044   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970   -2.8592   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -2.3628   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -1.0136    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566   -0.1418   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9647    1.1838    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -0.4780   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725    1.0370   -2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    1.1728   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.3123    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -1.6710    2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911   -3.2312    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3655   -3.3159    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424   -1.8495   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -0.3235   -2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    1.0542   -1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050    0.0149   -2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    2.0842    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    2.6466    3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    3.6449    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    2.4791   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    2.0832    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    3.8166   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838   -2.3896   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029   -3.9333   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385   -3.0225    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699   -0.5882    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    1.9768   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  5 21  1  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 19 17  1  0
 17 18  1  0
  9 14  1  0
 17  7  1  0
 28 23  1  0
 16 40  1  0
 15 38  1  0
 15 39  1  0
 13 37  1  0
 12 36  1  0
 11 35  1  0
 10 34  1  0
  7 33  1  1
  5 32  1  6
  4 30  1  0
  4 31  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 21 45  1  1
 22 46  1  0
 19 43  1  1
 20 44  1  0
 17 41  1  1
 18 42  1  0
M  END


  Mrv1533004191518482D          

 29 31  0  0  0  0            999 V2000
   -5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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 O   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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC=CC=C1OC1OC(COC(=O)C2=CC=CC=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/c21-9-11-5-1-4-8-14(11)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)12-6-2-3-7-13(12)22/h1-8,15-18,20-25H,9-10H2

> <INCHI_KEY>
RITLCMGVBDXMFC-UHFFFAOYSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.387

> <EXACT_MASS>
406.126382288

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.736617456600214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
1.475997160666667

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20155329589003

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.716070688374936

> <JCHEM_PKA_STRONGEST_BASIC>
-2.936096592978604

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
98.80210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate

> <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     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   12   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   10   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
{3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoic acid	Generator

Chemical Formula

C₂₀H₂₂O₉

Average Mass

406.3870 Da

Monoisotopic Mass

406.12638 Da

IUPAC Name

{3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate

Traditional Name

{3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

OCC1=CC=CC=C1OC1OC(COC(=O)C2=CC=CC=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H22O9/c21-9-11-5-1-4-8-14(11)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)12-6-2-3-7-13(12)22/h1-8,15-18,20-25H,9-10H2

InChI Key

RITLCMGVBDXMFC-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
Populus balsamifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Benzoyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.17	ALOGPS
logP	1.48	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.8 m³·mol⁻¹	ChemAxon
Polarizability	39.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

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-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate (NP0307228)

MOL for NP0307228 ({3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate)

3D MOL for NP0307228 ({3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate)

3D SDF for NP0307228 ({3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate)

3D-SDF for NP0307228 ({3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate)

PDB for NP0307228 ({3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate)

3D PDB for NP0307228 ({3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate)

SMILES for NP0307228 ({3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate)

INCHI for NP0307228 ({3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate)

Structure for NP0307228 ({3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate)

3D Structure for NP0307228 ({3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl 2-hydroxybenzoate)