NP-MRD: Showing NP-Card for 2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate (NP0256078)

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Record Information

Version

2.0

Created at

2022-09-07 20:47:39 UTC

Updated at

2022-09-07 20:47:39 UTC

NP-MRD ID

NP0256078

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate

Description

2-[(Acetyloxy)methyl]-6-({2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl}oxy)-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl benzoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate is found in Polygala tenuifolia. 2-[(Acetyloxy)methyl]-6-({2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl}oxy)-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151519092D          

 56 60  0  0  0  0            999 V2000
    4.6566   -7.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086   -7.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156   -7.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -6.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -5.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -5.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -4.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -3.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -4.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -3.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -4.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -3.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -4.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -6.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -7.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -6.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -4.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -4.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -5.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -6.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -5.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -5.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -5.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761   -3.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -2.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -2.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -3.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -3.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -4.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -2.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -1.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479   -3.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999   -3.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028   -4.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -4.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618   -3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -3.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688   -4.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5208   -3.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278   -3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827   -4.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0307   -5.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2237   -4.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    3.3987    3.3631   -2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    1.8911   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539    1.3515   -2.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6322   -1.0393   -1.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4599   -0.6117    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -0.5995    0.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4585   -1.8122    0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -2.2469    1.8770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6571   -3.5678    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -3.3799    0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -4.4828    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   -4.3868   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5584   -0.7038    4.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1907    5.3243    1.5034 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5773    5.7481   -0.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6240   -0.9974   -3.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8709    0.0733   -8.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -1.7560   -9.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -3.6470   -8.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45 93  1  6
 46 94  1  0
 47 95  1  6
 52 96  1  0
 53 97  1  0
 54 98  1  0
 55 99  1  0
 56100  1  0
M  END


  Mrv1533004151519092D          

 56 60  0  0  0  0            999 V2000
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   -1.4176   -5.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9761   -3.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -2.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -2.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -3.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -3.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -4.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -2.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -1.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479   -3.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999   -3.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028   -4.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -4.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618   -3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -3.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688   -4.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5208   -3.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278   -3.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827   -4.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0307   -5.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2237   -4.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256078

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(OC2(COC(C)=O)OC(CO)C(O)C2OC(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O20/c1-17(39)48-15-23-29(52-32(46)19-9-5-3-6-10-19)28(45)30(53-34-27(44)26(43)24(41)21(13-37)50-34)35(51-23)56-36(16-49-18(2)40)31(25(42)22(14-38)55-36)54-33(47)20-11-7-4-8-12-20/h3-12,21-31,34-35,37-38,41-45H,13-16H2,1-2H3

> <INCHI_KEY>
DHHYXQWKYIOFAB-UHFFFAOYSA-N

> <FORMULA>
C36H44O20

> <MOLECULAR_WEIGHT>
796.728

> <EXACT_MASS>
796.242593817

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
76.45443063709192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.4268200913333342

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.635653946772933

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.070672334613407

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766874293

> <JCHEM_POLAR_SURFACE_AREA>
292.96

> <JCHEM_REFRACTIVITY>
179.1344

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       8.692 -14.606   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.723 -13.462   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.229 -13.782   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.247 -11.997   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.277 -10.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.801  -9.388   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.295  -9.068   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.819  -7.603   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.313  -7.283   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.282  -8.428   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.252  -7.283   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.746  -7.603   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.715  -6.459   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.209  -6.779   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.191  -4.994   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.528  -9.333   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.052 -10.797   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.958 -12.043   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.331 -13.450   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.512 -10.797   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.607 -12.043   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.037  -9.333   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.572  -8.857   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.427  -9.887   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.748 -11.394   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.037  -9.412   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.182 -10.442   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.646  -9.966   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.966  -8.460   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.822  -7.429   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.357  -7.905   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.850  -6.459   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.374  -4.994   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.867  -4.674   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.837  -5.819   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.331  -5.498   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.300  -6.643   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.776  -8.107   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.855  -4.034   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.348  -3.714   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.885  -2.889   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.409  -1.425   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.392  -3.209   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.422  -2.065   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.356  -6.779   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.386  -5.635   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.832  -8.244   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.338  -8.564   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.369  -7.419   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.893  -5.955   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.875  -7.740   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.906  -6.595   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.412  -6.915   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.888  -8.380   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.857  -9.524   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.351  -9.204   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16   22                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   10   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32    8   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45   32   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    6   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
2-[(Acetyloxy)methyl]-6-({2-[(acetyloxy)methyl]-3-(benzoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl}oxy)-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl benzoic acid	Generator

Chemical Formula

C₃₆H₄₄O₂₀

Average Mass

796.7280 Da

Monoisotopic Mass

796.24259 Da

IUPAC Name

2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate

Traditional Name

2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2(COC(C)=O)OC(CO)C(O)C2OC(=O)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C36H44O20/c1-17(39)48-15-23-29(52-32(46)19-9-5-3-6-10-19)28(45)30(53-34-27(44)26(43)24(41)21(13-37)50-34)35(51-23)56-36(16-49-18(2)40)31(25(42)22(14-38)55-36)54-33(47)20-11-7-4-8-12-20/h3-12,21-31,34-35,37-38,41-45H,13-16H2,1-2H3

InChI Key

DHHYXQWKYIOFAB-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Ketal
Monocyclic benzene moiety
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	0.21	ALOGPS
logP	-0.43	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	292.96 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	179.13 m³·mol⁻¹	ChemAxon
Polarizability	76.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

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

73310141

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate (NP0256078)

MOL for NP0256078 (2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate)

3D MOL for NP0256078 (2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate)

3D SDF for NP0256078 (2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate)

3D-SDF for NP0256078 (2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate)

PDB for NP0256078 (2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate)

3D PDB for NP0256078 (2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate)

SMILES for NP0256078 (2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate)

INCHI for NP0256078 (2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate)

Structure for NP0256078 (2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate)

3D Structure for NP0256078 (2-[(acetyloxy)methyl]-2-({6-[(acetyloxy)methyl]-5-(benzoyloxy)-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl benzoate)