NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate (NP0312134)

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Record Information

Version

2.0

Created at

2022-09-11 08:40:07 UTC

Updated at

2022-09-11 08:40:08 UTC

NP-MRD ID

NP0312134

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate

Description

(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). (2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate is found in Mimusops elengi. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210402D          

 42 45  0  0  1  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 O   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
   -6.4302  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013  -10.3125    0.0000 C   0  0  2  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
   -4.2868   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5724   -8.6625    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
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 13 37  1  0  0  0  0
 37 38  1  6  0  0  0
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  8 39  1  0  0  0  0
 39 40  1  1  0  0  0
  6 41  1  0  0  0  0
 41 42  2  0  0  0  0
  3 42  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
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    8.3312    1.3102   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    1.4315   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112210402D          

 42 45  0  0  1  0            999 V2000
   -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
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   -3.5724  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.7158  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  2  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
   -4.2868   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 O   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
   -3.5724   -7.8375    0.0000 C   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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  6  0  0  0
 13 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  1  0  0  0
  6 41  1  0  0  0  0
 41 42  2  0  0  0  0
  3 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312134

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CC=C(O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O15/c1-2-11-3-5-13(6-4-11)39-24-16(9-28)40-26(23(36)21(24)34)38-10-17-19(32)20(33)22(35)27(41-17)42-25(37)12-7-14(29)18(31)15(30)8-12/h3-8,16-17,19-24,26-36H,2,9-10H2,1H3/t16-,17-,19-,20+,21-,22-,23-,24-,26-,27+/m1/s1

> <INCHI_KEY>
LQXSLQHFIQPZFA-UYDNHUEESA-N

> <FORMULA>
C27H34O15

> <MOLECULAR_WEIGHT>
598.554

> <EXACT_MASS>
598.189770395

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.52786041812067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
0.17337069333333305

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.200774547541302

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.082673991675799

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486886588433016

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
138.0035

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.669 -21.560   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.003 -25.410   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -13.337 -27.720   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.669 -27.720   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -12.003 -30.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669 -30.800   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669 -32.340   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.336 -33.110   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -12.003 -33.110   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.003 -34.650   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -13.337 -32.340   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -14.670 -33.110   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -13.337 -30.800   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -16.004 -26.180   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -16.004 -23.100   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -13.337 -21.560   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22                                                       
CONECT   31   18   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   16   36                                                  
CONECT   36   35                                                            
CONECT   37   13   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    8   40                                                  
CONECT   40   39                                                            
CONECT   41    6   42                                                       
CONECT   42   41    3                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₇H₃₄O₁₅

Average Mass

598.5540 Da

Monoisotopic Mass

598.18977 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1=CC=C(O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C27H34O15/c1-2-11-3-5-13(6-4-11)39-24-16(9-28)40-26(23(36)21(24)34)38-10-17-19(32)20(33)22(35)27(41-17)42-25(37)12-7-14(29)18(31)15(30)8-12/h3-8,16-17,19-24,26-36H,2,9-10H2,1H3/t16-,17-,19-,20+,21-,22-,23-,24-,26-,27+/m1/s1

InChI Key

LQXSLQHFIQPZFA-UYDNHUEESA-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
Mimusops elengi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Glycosyl compound
O-glycosyl compound
Disaccharide
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Oxane
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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

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

162991949

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate (NP0312134)

MOL for NP0312134 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0312134 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0312134 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0312134 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

PDB for NP0312134 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0312134 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0312134 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0312134 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

Structure for NP0312134 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0312134 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-5-(4-ethylphenoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)